Gramin
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| Gramin | |||
|---|---|---|---|
| |||
| Identifikacija | |||
| CAS registarski broj | 87-52-5
| ||
| ChemSpider[1] | 6625
| ||
| KEGG[2] | |||
| ChEMBL[3] | CHEMBL254348
| ||
| Jmol-3D slike | Slika 1 | ||
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| Svojstva | |||
| Molekulska formula | C11H14N2 | ||
| Molarna masa | 174.24 g mol−1 | ||
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| Infobox references | |||
Graminjeorgansko jedinjenje,koje sadrži 11atomaugljenikai imamolekulsku masuod 174,242Da.
| Osobina | Vrednost |
|---|---|
| Broj akceptora vodonika | 1 |
| Broj donora vodonika | 1 |
| Broj rotacionih veza | 2 |
| Particioni koeficijent[4](ALogP) | 2,2 |
| Rastvorljivost[5](logS,log(mol/L)) | -2,3 |
| Polarna površina[6](PSA,Å2) | 19,0 |
- ↑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 Cheminform2(1): 3.DOI:10.1186/1758-2946-2-3.PMID20331846.
- ↑Joanne Wixon, Douglas Kell (2000).„Website Review: The Kyoto Encyclopedia of Genes and Genomes — KEGG”.Yeast17(1): 48–55.DOI:10.1002/(SICI)1097-0061(200004)17:1<48::AID-YEA2>3.0.CO;2-H.
- ↑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 Res40(Database issue): D1100-7.DOI:10.1093/nar/gkr777.PMID21948594.
- ↑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. A102:3762-3772.DOI:10.1021/jp980230o.
- ↑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.PMID11749573.
- ↑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.PMID11020286.
- Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001).Organic chemistry.Oxford, Oxfordshire: Oxford University Press.ISBN0-19-850346-6.
- Smith, Michael B.; March, Jerry (2007).Advanced Organic Chemistry: Reactions, Mechanisms, and Structure(6th izd.). New York: Wiley-Interscience.ISBN0-471-72091-7.
- Katritzky A.R., Pozharskii A.F. (2000).Handbook of Heterocyclic Chemistry.Academic Press.ISBN0080429882.
