2-(2-phenylcarbamimidamido)acetic acid

• ChemBase ID: 77001
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: N(=C(\NCC(=O)O)/N)/c1ccccc1
• Canonical SMILES: N/C(=N\c1ccccc1)/NCC(=O)O
• InChI: InChI=1S/C9H11N3O2/c10-9(11-6-8(13)14)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)(H3,10,11,12)
• InChIKey: FOXIJYIBIRNALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylcarbamimidamido)acetic acid
• IUPAC Traditional name: 2-phenylcarbamimidamidoacetic acid
• Synonyms: (Phenylcarbamimidamido)acetic acid

Database IDs

• MDL Number: MFCD09998365
• PubChem SID: 162041900
• PubChem CID: 24274730

CALCULATED PROPERTIES

• Acid pKa: 3.2546277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4465817
• LogD (pH = 7.4): -0.44461852
• Log P: -0.44462466
• Molar Refractivity: 52.9916 cm^3
• Polarizability: 19.373459 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant