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

• ChemBase ID: 189897
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n12c([C@@H]3CN(C(=O)c4c(C(=O)O)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H18N2O4/c22-17-7-3-6-16-13-8-12(10-21(16)17)9-20(11-13)18(23)14-4-1-2-5-15(14)19(24)25/h1-7,12-13H,8-11H2,(H,24,25)
• InChIKey: HWBARASARLEUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]benzoic acid
• IUPAC Traditional name: 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]benzoic acid

Database IDs

• PubChem SID: 164245807
• PubChem CID: 904946

CALCULATED PROPERTIES

• Acid pKa: 3.6567256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99909353
• LogD (pH = 7.4): -2.480676
• Log P: 0.841846
• Molar Refractivity: 94.4209 cm^3
• Polarizability: 34.32325 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds