N'-Formilkinurenin

N'-Formilkinurenin
Identifikacija
CAS registarski broj 1022-31-7 DaY
PubChem[1][2] 910
Jmol-3D slike Slika 1
Svojstva
Molekulska formula C11H12N2O4
Molarna masa 236.22 g mol−1



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

Infobox references

N'-Formilkinurenin je organsko jedinjenje, koje sadrži 11 atoma ugljenika i ima molekulsku masu od 236,224 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 5
Broj donora vodonika 3
Broj rotacionih veza 5
Particioni koeficijent[3] (ALogP) -3,0
Rastvorljivost[4] (logS, log(mol/L)) -2,2
Polarna površina[5] (PSA, Å2) 109,5

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. ↑ 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. 

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