2-({[3-(methylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225364
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H16N2O4/c1-18-16(21)12-6-4-7-13(9-12)19-15(20)10-11-5-2-3-8-14(11)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: UEMAXIJRTGCKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(methylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[3-(methylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281274
• PubChem CID: 56763571

CALCULATED PROPERTIES

• Acid pKa: 3.8516052
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12481848
• LogD (pH = 7.4): -1.4607285
• Log P: 1.7771952
• Molar Refractivity: 86.8742 cm^3
• Polarizability: 31.825449 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds