Aflokvalon

Aflokvalon
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	56287-74-2
ATC kod	none
PubChem	CID 2040
ChemSpider	1960
UNII	CO4U2C8ORZ
KEGG	D01638
Hemijski podaci
Formula	C16H14FN3O
Molarna masa	283,300
	SMILES Cc1ccccc1N2C(=Nc3ccc(N)cc3C2=O)CF; ;
	InChI InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 ; Key:VDOSWXIDETXFET-UHFFFAOYSA-N ;

Aflokvalon je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 283,300 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	2,6
Rastvorljivost^[2] (logS, log(mol/L))	-4,0
Polarna površina^[3] (PSA, Å²)	58,7

^ Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”. The Journal of Physical Chemistry A. 102 (21): 3762—3772. Bibcode:1998JPCA..102.3762G. doi:10.1021/jp980230o.
^ Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Journal of Chemical Information and Computer Sciences. 41 (6): 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl, Peter; Rohde, Bernhard; Selzer, Paul (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”. Journal of Medicinal Chemistry. 43 (20): 3714—3717. PMID 11020286. doi:10.1021/jm000942e.