Inden (jedinjenje)

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Inden
Identifikacija
CAS registarski broj 95-13-6 ДаY
PubChem[1][2] 7219
ChemSpider[3] 6949 ДаY
DrugBank DB02815
KEGG[4] C11565
ChEBI 33051
ChEMBL[5] CHEMBL192812 ДаY
Jmol-3D slike Slika 1
Svojstva
Molekulska formula C9H8
Molarna masa 116.16 g mol−1
Tačka topljenja

-1.8

Tačka ključanja

182

 ДаY (šta je ovo?)   (verifikuj)

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

Inden je organsko jedinjenje, koje sadrži 9 atoma ugljenika i ima molekulsku masu od 116,160 Da.[6][7]

Osobine[уреди]

Osobina Vrednost
Broj akceptora vodonika 0
Broj donora vodonika 0
Broj rotacionih veza 0
Particioni koeficijent[8] (ALogP) 2,4
Rastvorljivost[9] (logS, log(mol/L)) -2,6
Polarna površina[10] (PSA, Å2) 0,0

Reference[уреди]

  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. Joanne Wixon, Douglas Kell (2000). „Website Review: The Kyoto Encyclopedia of Genes and Genomes — KEGG”. Yeast 17 (1): 48–55. doi:10.1002/(SICI)1097-0061(200004)17:1<48::AID-YEA2>3.0.CO;2-H 
  5. 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
  6. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011). „DrugBank 3.0: a comprehensive resource for omics research on drugs”. Nucleic Acids Res. 39 (Database issue): D1035-41. doi:10.1093/nar/gkq1126. PMC 3013709. PMID 21059682  edit
  7. Nucleic Acids Res (2008). „DrugBank: a knowledgebase for drugs, drug actions and drug targets”. Nucleic acids research 36 (Database issue): D901-6. doi:10.1093/nar/gkm958. PMC 2238889. PMID 18048412  edit
  8. 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 
  9. 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  edit
  10. 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  edit

Literatura[уреди]

Spoljašnje veze[уреди]