3-(carboxyformamido)naphthalene-2-carboxylic acid

• ChemBase ID: 1508
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: c1cc2c(cc1)cc(c(c2)NC(=O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: DQBLKSRRWDWNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxyformamido)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-(carboxyformamido)naphthalene-2-carboxylic acid
• Synonyms: 3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid

Database IDs

• PubChem SID: 46505510; 160964966
• PubChem CID: 1628

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4821773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.416362
• LogD (pH = 7.4): -4.4254465
• Log P: 2.46761
• Molar Refractivity: 66.4223 cm^3
• Polarizability: 25.584583 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -3.52
• Solubility (Water): 7.78e-02 g/l

DETAILS

DrugBank - DB01734

Drug information: experimental