2-{8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl}benzoic acid

• ChemBase ID: 183400
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c1(C(=O)c2c(C(=O)O)cccc2)c(c2c3c(c1)CCCN3CCC2)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)c1cc2CCCN3c2c(c1O)CCC3
• InChI: InChI=1S/C20H19NO4/c22-18(13-6-1-2-7-14(13)20(24)25)16-11-12-5-3-9-21-10-4-8-15(17(12)21)19(16)23/h1-2,6-7,11,23H,3-5,8-10H2,(H,24,25)
• InChIKey: NFHNAALGBZFXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbonyl}benzoic acid
• IUPAC Traditional name: 2-{8-hydroxy-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbonyl}benzoic acid

Database IDs

• PubChem SID: 164239310
• PubChem CID: 928333

CALCULATED PROPERTIES

• Acid pKa: 3.520942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4576063
• LogD (pH = 7.4): 1.1058422
• Log P: 4.180791
• Molar Refractivity: 96.1204 cm^3
• Polarizability: 35.491486 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds