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2-Bromo-LSD

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2-Bromo-LSD
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	478-84-2^Y
ATC kod	None
PubChem	CID10171
ChemSpider	9765^Y
ChEMBL	CHEMBL274384^Y
Sinonimi	2-bromolysergic acid diethylamide, BOL-148
Hemijski podaci
Formula	C₂₀H₂₄BrN₃O
Molarna masa	402,328
SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34
InChI InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1^Y Key:VKRAXSZEDRWLAG-SJKOYZFVSA-N^Y

2-Bromo-LSD jeorgansko jedinjenje, koje sadrži 20atoma ugljenika i imamolekulsku masu od 402,328Da.

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	3,2
Rastvorljivost^[2] (logS, log(mol/L))	-4,9
Polarna površina^[3] (PSA,Å²)	39,3

^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.