3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}benzoic acid

• ChemBase ID: 120308
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(C(=O)O)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H19N3O4/c23-17-6-2-5-16-14-7-12(10-22(16)17)9-21(11-14)19(26)20-15-4-1-3-13(8-15)18(24)25/h1-6,8,12,14H,7,9-11H2,(H,20,26)(H,24,25)
• InChIKey: ONHACSZYTRSPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}benzoic acid
• IUPAC Traditional name: 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]benzoic acid
• Synonyms: 3-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)benzoic acid

Database IDs

• PubChem SID: 162214661
• PubChem CID: 1799208

CALCULATED PROPERTIES

• Acid pKa: 3.915792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69510835
• LogD (pH = 7.4): -2.3099914
• Log P: 0.89537054
• Molar Refractivity: 98.8822 cm^3
• Polarizability: 35.67158 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds