4-carbamimidamidobenzoic acid

• ChemBase ID: 2195
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: NC(=N)Nc1ccc(cc1)C(=O)O
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
• InChIKey: SXTSBZBQQRIYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamimidamidobenzoic acid
• IUPAC Traditional name: @4-guanidinobenzoic acid
• Synonyms: 4-Guanidinobenzoic Acid

Database IDs

• PubChem SID: 46505393; 160965648
• PubChem CID: 159772

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.022888
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0518633
• LogD (pH = 7.4): -1.0407994
• Log P: -1.0406762
• Molar Refractivity: 59.448 cm^3
• Polarizability: 17.535412 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.34
• LOG S: -2.29
• Solubility (Water): 9.20e-01 g/l

DETAILS

DrugBank - DB02459

Drug information: experimental