Kloreksolon

Kloreksolon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	2127-01-7^Y
ATC kod	C03BA12 (WHO)
PubChem	CID 16473
ChemSpider	15615^Y
UNII	Q2PLT3FS05^Y
KEGG	D01436^Y
Hemijski podaci
Formula	C₁₄H₁₇ClN₂O₃S
Molarna masa	328,814
SMILES NS(=O)(=O)c1cc2C(=O)N(Cc2cc1Cl)C3CCCCC3
InChI InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)^Y Key:VPMWFZKOWULPGT-UHFFFAOYSA-N^Y

Kloreksolon je organsko jedinjenje, koje sadrži 14 atoma ugljenika i ima molekulsku masu od 328,814 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	2,2
Rastvorljivost^[2] (logS, log(mol/L))	-3,7
Polarna površina^[3] (PSA, Å²)	88,8

^ 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.