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5-IAI

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5-IAI
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	132367-76-1^Y
ATC kod	none
PubChem	CID131506
ChemSpider	116224^Y
UNII	7X16E45Y1X^Y
Hemijski podaci
Formula	C₉H₁₀IN
Molarna masa	259,087
SMILES NC1Cc2ccc(I)cc2C1
InChI InChI=1S/C9H10IN/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,9H,4-5,11H2^Y Key:BIHPYCDDPGNWQO-UHFFFAOYSA-N^Y

5-IAI jeorgansko jedinjenje, koje sadrži 9atoma ugljenika i imamolekulsku masu od 259,087Da.

Osobina	Vrednost
Broj akceptora vodonika	1
Broj donora vodonika	1
Broj rotacionih veza	0
Particioni koeficijent^[1] (ALogP)	1,9
Rastvorljivost^[2] (logS, log(mol/L))	-3,8
Polarna površina^[3] (PSA,Å²)	26,0

^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.