2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid

• ChemBase ID: 3612
• Molecular Formular: C19H13NO5
• Molecular Mass: 335.31022
• Monoisotopic Mass: 335.07937252
• SMILES: OC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1cccc2
• Canonical SMILES: OC(=O)C(=O)N(c1cccc2c1cccc2)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
• InChIKey: WQWCUHJIERBOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid
• IUPAC Traditional name: 2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid
• Synonyms: Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid

Database IDs

• PubChem SID: 46506987; 160967050
• PubChem CID: 447411

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5180373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5395225
• LogD (pH = 7.4): -3.5595157
• Log P: 3.3396344
• Molar Refractivity: 89.3158 cm^3
• Polarizability: 35.123135 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -4.6
• Solubility (Water): 8.42e-03 g/l

DETAILS

DrugBank - DB03982

Drug information: experimental