4-Nonilfenilboronska kiselina

4-Nonilfenilboronska kiselina
Klinički podaci
Drugs.com	acid.html Monografija
Identifikatori
CAS broj	256383-45-6
ATC kod	None
PubChem	CID 4589192
Hemijski podaci
Formula	C15H25BO2
Molarna masa	248,169
	SMILES CCCCCCCCCc1ccc(cc1)B(O)O; ;
	InChI InChI=1S/C15H25BO2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13,17-18H,2-9H2,1H3 ; Key:VONVJOGSLHAKOX-UHFFFAOYSA-N ;

4-Nonilfenilboronska kiselina je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 248,169 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	2
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	5,9
Rastvorljivost^[2] (logS, log(mol/L))	-5,6
Polarna površina^[3] (PSA, Å²)	40,5

^ 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.