2CB-Ind : Osobine, Reference, Literatura, Spoljašnje veze Википедија

2CB-Ind

2CB-Ind
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	912342-23-5^Y
ATC kod	none
PubChem	CID 16086368
ChemSpider	17245022^Y
ChEMBL	CHEMBL424890^Y
Hemijski podaci
Formula	C₁₂H₁₆BrNO₂
Molarna masa	286,165
SMILES COc1cc(Br)c(OC)c2CCC(CN)c12
InChI InChI=1S/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11(8)10/h5,7H,3-4,6,14H2,1-2H3^Y Key:HCLPGYNQMVSQIM-UHFFFAOYSA-N^Y

2CB-Ind je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 286,165 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	2,4
Rastvorljivost^[2] (logS, log(mol/L))	-4,0
Polarna površina^[3] (PSA, Å²)	44,5

^ 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.