4-[2-(1H-1,3-benzodiazol-1-yl)acetamido]benzoic acid; oxalic acid

• ChemBase ID: 14484
• Molecular Formular: C18H15N3O7
• Molecular Mass: 385.3276
• Monoisotopic Mass: 385.09099984
• SMILES: c12n(CC(=O)Nc3ccc(cc3)C(=O)O)cnc1cccc2.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(Cn1cnc2c1cccc2)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13N3O3.C2H2O4/c20-15(18-12-7-5-11(6-8-12)16(21)22)9-19-10-17-13-3-1-2-4-14(13)19;3-1(4)2(5)6/h1-8,10H,9H2,(H,18,20)(H,21,22);(H,3,4)(H,5,6)
• InChIKey: HFXIHRQCKBTUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-1,3-benzodiazol-1-yl)acetamido]benzoic acid; oxalic acid
• IUPAC Traditional name: 4-[2-(1,3-benzodiazol-1-yl)acetamido]benzoic acid; oxalic acid
• Synonyms: 4-(2-Benzoimidazol-1-yl-acetylamino)-benzoic acid oxalate

Database IDs

• MDL Number: MFCD06799785
• PubChem SID: 160977791
• PubChem CID: 11948895

CALCULATED PROPERTIES

• Acid pKa: 4.1402726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8084917
• LogD (pH = 7.4): -0.69502145
• Log P: 0.978384
• Molar Refractivity: 81.4833 cm^3
• Polarizability: 31.437569 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false