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5-APDB

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5-APDB
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	152623-94-4^Y
ATC kod	none
PubChem	CID192601
ChemSpider	21073073^Y
Hemijski podaci
Formula	C₁₁H₁₆ClNO
Molarna masa	213,704
SMILES Cl.CC(N)Cc1ccc2OCCc2c1
InChI InChI=1S/C11H15NO.ClH/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11;/h2-3,7-8H,4-6,12H2,1H3;1H^Y Key:BZKLFXQUBIRXAK-UHFFFAOYSA-N^Y

5-APDB jeorgansko jedinjenje, koje sadrži 11atoma ugljenika i imamolekulsku masu od 213,704Da.

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	2,1
Rastvorljivost^[2] (logS, log(mol/L))	-2,4
Polarna površina^[3] (PSA,Å²)	35,3

^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.