Mersalil

Mersalil
Identifikacija
CAS registarski broj 486-67-9 DaY
PubChem[1][2] 443130
ChemSpider[3] 11337655 DaY
UNII 5X1IO031V8 DaY
ChEMBL[4] CHEMBL1201330 DaY
Jmol-3D slike Slika 1
SMILES

O.[Hg+].COC([CH2])C\N=C(/O)\c1ccccc1OCC(=O)[O-]

InChI

InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1 DaY
Kod: HQRSUIDICNOLPX-UHFFFAOYSA-M DaY

InChI=1/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1/rC13H17HgNO6/c1-20-9(6-14-19)7-15-13(18)10-4-2-3-5-11(10)21-8-12(16)17/h2-5,9,19H,6-8H2,1H3,(H,15,18)(H,16,17)

Svojstva
Molekulska formula C13H17HgNO6
Molarna masa 483.87 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Mersalil je organsko jedinjenje, koje sadrži 13 atoma ugljenika i ima molekulsku masu od 483,867 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 7
Broj donora vodonika 2
Broj rotacionih veza 7
Particioni koeficijent[5] (ALogP) 0,6
Rastvorljivost[6] (logS, log(mol/L)) -0,1
Polarna površina[7] (PSA, Å2) 152,9

Reference

  1. ↑ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. ↑ Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. ↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
  4. ↑ Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”. Nucleic Acids Res 40 (Database issue): D1100-7. DOI:10.1093/nar/gkr777. PMID 21948594.  edit
  5. ↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o. 
  6. ↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573. 
  7. ↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

  • Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6. 
  • Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7. 
  • Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882. 

Spoljašnje veze

Portal Hemija
Mersalil na Wikimedijinoj ostavi
  • Mersalyl
  • p
  • r
  • u
Sulfonamidi
(izuzev EK)
Tiazidu slični (prvenstveno DCT)
Diuretici koji štede kalijum
(u CD)
Osmotski diuretici (PT, DL)VA (DCT i CD)Drugi

M: VAS

anat (a:h/u/t/a/l,v:h/u/t/a/l)/phys/devp/cell/prot

vabo/siva/kong/tumr, sizn/epon

proc, lek (C2s+n/3/4/5/7/8/9)