2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 619734
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)C1[C@@H]2C=C[C@H](C1)C2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)C1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C15H14N2O2/c18-15(19)10-3-4-12-13(7-10)17-14(16-12)11-6-8-1-2-9(11)5-8/h1-4,7-9,11H,5-6H2,(H,16,17)(H,18,19)/t8-,9+,11?/m0/s1
• InChIKey: GPCHOYPRXHAIBE-VUHGHZMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9892213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7643205
• LogD (pH = 7.4): -0.34876928
• Log P: 0.8246648
• Molar Refractivity: 71.6782 cm^3
• Polarizability: 28.084177 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -3.87
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2