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MDAI
Klinički podaci
Drugs.comMonografija
Identifikatori
CAS broj132741-81-2 ДаY
ATC kodnone
PubChemCID 125558
ChemSpider111694 ДаY
UNII0DMJ6G3XBF ДаY
Hemijski podaci
FormulaC10H11NO2
Molarna masa177,200
  • NC1Cc2cc3OCOc3cc2C1
  • InChI=1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2 ДаY
  • Key:FQDRMHHCWZAXJM-UHFFFAOYSA-N ДаY

MDAI je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 177,200 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 3
Broj donora vodonika 1
Broj rotacionih veza 0
Particioni koeficijent[1] (ALogP) 1,1
Rastvorljivost[2] (logS, log(mol/L)) -1,6
Polarna površina[3] (PSA, Å2) 44,5

Reference

  1. ^ Ghose, A.K.; Viswanadhan V.N. & 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. 
  2. ^ 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. PMID 11749573. doi:10.1021/ci000392t. 
  3. ^ 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. PMID 11020286. doi:10.1021/jm000942e. 

Literatura

Spoljašnje veze

source: https://sr.wikipedia.org/wiki/MDAI