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

• ChemBase ID: 224432
• Molecular Formular: C18H14N4O4
• Molecular Mass: 350.32816
• Monoisotopic Mass: 350.10150495
• SMILES: c12n(C(C(=O)Nc3cc(C(=O)O)ccc3)CC(=O)N1)c1c(n2)cccc1
• Canonical SMILES: O=C1Nc2nc3c(n2C(C1)C(=O)Nc1cccc(c1)C(=O)O)cccc3
• InChI: InChI=1S/C18H14N4O4/c23-15-9-14(16(24)19-11-5-3-4-10(8-11)17(25)26)22-13-7-2-1-6-12(13)20-18(22)21-15/h1-8,14H,9H2,(H,19,24)(H,25,26)(H,20,21,23)
• InChIKey: JIGIJDIBZWWDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164280342
• PubChem CID: 51052377

CALCULATED PROPERTIES

• Acid pKa: 3.9293957
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.53804475
• LogD (pH = 7.4): -1.0798675
• Log P: 2.0010931
• Molar Refractivity: 93.7052 cm^3
• Polarizability: 35.621353 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds