2-{2,9-dioxo-11-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,12,14,16-heptaene-17-amido}benzoic acid

• ChemBase ID: 204488
• Molecular Formular: C24H14N2O5
• Molecular Mass: 410.37836
• Monoisotopic Mass: 410.09027156
• SMILES: c1(c2c(n3c1cccc3)C(=O)c1c(C2=O)cccc1)C(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NC(=O)c1c2ccccn2c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C24H14N2O5/c27-21-13-7-1-2-8-14(13)22(28)20-19(21)18(17-11-5-6-12-26(17)20)23(29)25-16-10-4-3-9-15(16)24(30)31/h1-12H,(H,25,29)(H,30,31)
• InChIKey: WDNOQKOZUNGRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,9-dioxo-11-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),4,6,12,14,16-heptaene-17-amido}benzoic acid
• IUPAC Traditional name: 2-{2,9-dioxo-11-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),4,6,12,14,16-heptaene-17-amido}benzoic acid

Database IDs

• PubChem SID: 164260398
• PubChem CID: 1090908

CALCULATED PROPERTIES

• Acid pKa: 3.5509646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9320624
• LogD (pH = 7.4): 0.51511085
• Log P: 3.8746889
• Molar Refractivity: 115.9009 cm^3
• Polarizability: 42.781967 Å^3
• Polar Surface Area: 104.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds