4-(2-phenylcarbamimidamido)benzoic acid

• ChemBase ID: 77002
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: N(=C(\N)/Nc1ccc(cc1)C(=O)O)\c1ccccc1
• Canonical SMILES: N/C(=N\c1ccccc1)/Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13N3O2/c15-14(16-11-4-2-1-3-5-11)17-12-8-6-10(7-9-12)13(18)19/h1-9H,(H,18,19)(H3,15,16,17)
• InChIKey: SHQODGUVJNJQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylcarbamimidamido)benzoic acid
• IUPAC Traditional name: 4-(2-phenylcarbamimidamido)benzoic acid
• Synonyms: 4-(Phenylcarbamimidamido)benzoic acid

Database IDs

• MDL Number: MFCD09998366
• PubChem SID: 162041901
• PubChem CID: 9837955

CALCULATED PROPERTIES

• Acid pKa: 4.0289793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6295564
• LogD (pH = 7.4): 1.6371819
• Log P: 1.6394913
• Molar Refractivity: 75.7216 cm^3
• Polarizability: 27.063692 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant