Ergin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Ergin

Ergin
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	478-94-4^Y
ATC kod	none
PubChem	CID 442072
ChemSpider	390611^Y
ChEBI	CHEBI:4819^Y
ChEMBL	CHEMBL227213^Y
Sinonimi	LSA, d-lysergic acid amide, d-lysergamide, Ergine, and LA-111
Hemijski podaci
Formula	C₁₆H₁₇N₃O
Molarna masa	267,326
SMILES CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=N)O
InChI InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1^Y Key:GENAHGKEFJLNJB-QMTHXVAHSA-N^Y

Ergin je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 267,326 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	3
Broj rotacionih veza	1
Particioni koeficijent^[1] (ALogP)	2,2
Rastvorljivost^[2] (logS, log(mol/L))	-2,1
Polarna površina^[3] (PSA, Å²)	63,1

^ 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.