2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)propanoic acid

• ChemBase ID: 231505
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: c12n(c(cc(c1C#N)C)SC(C(=O)O)C)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)SC(C(=O)O)C
• InChI: InChI=1S/C16H13N3O2S/c1-9-7-14(22-10(2)16(20)21)19-13-6-4-3-5-12(13)18-15(19)11(9)8-17/h3-7,10H,1-2H3,(H,20,21)
• InChIKey: CAUUPVQSWSYRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)propanoic acid
• Synonyms: 2-(4-Cyano-3-methyl-benzo[4,5]imidazo[1,2-a]pyridin-1-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD03972058
• PubChem SID: 164287415
• PubChem CID: 3429835

CALCULATED PROPERTIES

• Acid pKa: 3.1650524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9889326
• LogD (pH = 7.4): -0.37262377
• Log P: 1.7449026
• Molar Refractivity: 85.3932 cm^3
• Polarizability: 33.481194 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%