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

• ChemBase ID: 233929
• Molecular Formular: C15H11N3O3S
• Molecular Mass: 313.33114
• Monoisotopic Mass: 313.05211223
• SMILES: c12n(c(=O)cc(c1C#N)CSCC(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: N#Cc1c(CSCC(=O)O)cc(=O)n2c1[nH]c1c2cccc1
• InChI: InChI=1S/C15H11N3O3S/c16-6-10-9(7-22-8-14(20)21)5-13(19)18-12-4-2-1-3-11(12)17-15(10)18/h1-5,17H,7-8H2,(H,20,21)
• InChIKey: OMVYFKKJFSXYQO-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]acetic acid
• IUPAC Traditional name: [({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(4-cyano-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-3-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06335031
• PubChem SID: 164289839
• PubChem CID: 2113904

CALCULATED PROPERTIES

• Acid pKa: 2.5455463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9296898
• LogD (pH = 7.4): -2.5866797
• Log P: 0.9228216
• Molar Refractivity: 93.8776 cm^3
• Polarizability: 30.76454 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%