2-{[(5-carbamoyl-2-methoxyphenyl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 225473
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: c1(NC(=O)Cc2c(C(=O)O)cccc2)cc(C(=O)N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1ccccc1C(=O)O)C(=O)N
• InChI: InChI=1S/C17H16N2O5/c1-24-14-7-6-11(16(18)21)8-13(14)19-15(20)9-10-4-2-3-5-12(10)17(22)23/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)(H,22,23)
• InChIKey: HMJNBWWJEXDQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-carbamoyl-2-methoxyphenyl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(5-carbamoyl-2-methoxyphenyl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164281383
• PubChem CID: 45835374

CALCULATED PROPERTIES

• Acid pKa: 3.851604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25652897
• LogD (pH = 7.4): -1.8420827
• Log P: 1.3958479
• Molar Refractivity: 88.4407 cm^3
• Polarizability: 32.536556 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds