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Indigo boja

Izvor: Wikipedija
Indigo boja
Identifikacija
CAS registarski broj482-89-3 DaY
ChemSpider[1]4477009 DaY
UNII1G5BK41P4F DaY
ChEMBL[2]CHEMBL599552 DaY
Jmol-3D slikeSlika 1

O=C1\C(=C\2/Nc3ccccc3C2=O)\Nc4ccccc14

InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ DaY
Kod: COHYTHOBJLSHDF-BUHFOSPRSA-N DaY

InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+

Svojstva
Molekulska formulaC16H10N2O2
Molarna masa262.26 g mol−1



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

Infobox references

Indigo boja jeorgansko jedinjenje, koje sadrži 16atomaugljenika i imamolekulsku masu od 262,263Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika4
Broj donora vodonika2
Broj rotacionih veza0
Particioni koeficijent[3] (ALogP)2,1
Rastvorljivost[4] (logS, log(mol/L))-3,3
Polarna površina[5] (PSA,Å2)58,2

Reference

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  1. ↑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
  2. ↑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
  3. ↑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. 
  4. ↑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. 
  5. ↑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

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Vanjske veze

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