2-[({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]propanoic acid

• ChemBase ID: 231780
• Molecular Formular: C16H13N3O3S
• Molecular Mass: 327.35772
• Monoisotopic Mass: 327.06776229
• SMILES: c12n(c(=O)cc(c1C#N)CSC(C(=O)O)C)c1c([nH]2)cccc1
• Canonical SMILES: N#Cc1c(CSC(C(=O)O)C)cc(=O)n2c1[nH]c1c2cccc1
• InChI: InChI=1S/C16H13N3O3S/c1-9(16(21)22)23-8-10-6-14(20)19-13-5-3-2-4-12(13)18-15(19)11(10)7-17/h2-6,9,18H,8H2,1H3,(H,21,22)
• InChIKey: GULQCZYYKHCNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]propanoic acid
• Synonyms: 2-(4-Cyano-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridin-3-ylmethylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD03988749
• PubChem SID: 164287690
• PubChem CID: 3407389

CALCULATED PROPERTIES

• Acid pKa: 2.591588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3242141
• LogD (pH = 7.4): -2.0157273
• Log P: 1.4915859
• Molar Refractivity: 98.3715 cm^3
• Polarizability: 32.5973 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%