Harmalin

Harmalin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	304-21-2^Y
ATC kod	None
PubChem	CID 5280951
ChemSpider	10211258^Y
UNII	CN58I4TOET^Y
KEGG	C06536^Y
ChEBI	CHEBI:28172^Y
ChEMBL	CHEMBL340807^Y
Hemijski podaci
Formula	C₁₃H₁₄N₂O
Molarna masa	214,263
SMILES COc1ccc2c3CCN=C(C)c3[nH]c2c1
InChI InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3^Y Key:RERZNCLIYCABFS-UHFFFAOYSA-N^Y

Fizički podaci
Tačka topljenja	232—234 °C (450—453 °F)

Harmalin je organsko jedinjenje, koje sadrži 13 atoma ugljenika i ima molekulsku masu od 214,263 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	1
Particioni koeficijent^[1] (ALogP)	2,5
Rastvorljivost^[2] (logS, log(mol/L))	-3,7
Polarna površina^[3] (PSA, Å²)	37,4

^ 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.