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Aeruginascin

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Aeruginascin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	114264-95-8^Да
ATC kod	none
ChemSpider	26233970^Да
Hemijski podaci
Formula	C₁₃H₁₉N₂O₄P
Molarna masa	298,275
SMILES C[N+](C)(C)CCc1c[nH]c2cccc(OP(=O)(O)[O-])c12
InChI InChI=1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)^Да Key:OIIPFLWAQQNCHA-UHFFFAOYSA-N^Да

Aeruginascin jeorgansko jedinjenje, koje sadrži 13atoma ugljenika i imamolekulsku masu od 298,275Da.

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	-0,8
Rastvorljivost^[2] (logS, log(mol/L))	-3,2
Polarna površina^[3] (PSA,Å²)	95,2

^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.