4-methoxy-3-{11-oxo-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13-amido}benzoic acid

• ChemBase ID: 224376
• Molecular Formular: C19H16N4O5
• Molecular Mass: 380.35414
• Monoisotopic Mass: 380.11206963
• SMILES: c12n(C(C(=O)Nc3cc(C(=O)O)ccc3OC)CC(=O)N1)c1c(n2)cccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)C1CC(=O)Nc2n1c1ccccc1n2)C(=O)O
• InChI: InChI=1S/C19H16N4O5/c1-28-15-7-6-10(18(26)27)8-12(15)20-17(25)14-9-16(24)22-19-21-11-4-2-3-5-13(11)23(14)19/h2-8,14H,9H2,1H3,(H,20,25)(H,26,27)(H,21,22,24)
• InChIKey: KFFJOYRNSYHJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{11-oxo-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene-13-amido}benzoic acid
• IUPAC Traditional name: 4-methoxy-3-{11-oxo-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene-13-amido}benzoic acid

Database IDs

• PubChem SID: 164280286
• PubChem CID: 51052331

CALCULATED PROPERTIES

• Acid pKa: 4.2267504
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6692333
• LogD (pH = 7.4): -1.0526453
• Log P: 1.8673764
• Molar Refractivity: 100.1684 cm^3
• Polarizability: 38.161064 Å^3
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds