Benznidazol

Benznidazol
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	22994-85-0^Y
ATC kod	P01CA02 (WHO)
PubChem	CID 31593
ChemSpider	29299^Y
UNII	YC42NRJ1ZD^Y
KEGG	D02489^Y
ChEMBL	CHEMBL110^Y
Hemijski podaci
Formula	C₁₂H₁₂N₄O₃
Molarna masa	260,249
SMILES O\C(=N/Cc1ccccc1)\Cn2ccnc2[N+](=O)[O-]
InChI InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)^Y Key:CULUWZNBISUWAS-UHFFFAOYSA-N^Y

Benznidazol je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 260,249 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	1,7
Rastvorljivost^[2] (logS, log(mol/L))	-3,8
Polarna površina^[3] (PSA, Å²)	96,2

^ 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.
^ 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.
^ 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.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.