N-carbamimidoylpropanamide

• ChemBase ID: 278631
• Molecular Formular: C4H9N3O
• Molecular Mass: 115.13376
• Monoisotopic Mass: 115.07456192
• SMILES: N(C(=N)N)C(=O)CC
• Canonical SMILES: CCC(=O)NC(=N)N
• InChI: InChI=1S/C4H9N3O/c1-2-3(8)7-4(5)6/h2H2,1H3,(H4,5,6,7,8)
• InChIKey: MHKWLKXZLMBCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-carbamimidoylpropanamide
• IUPAC Traditional name: N-carbamimidoylpropanamide
• Synonyms: N-carbamimidoylpropanamide

Database IDs

• MDL Number: MFCD19204557
• PubChem SID: 164334541
• PubChem CID: 20041659

CALCULATED PROPERTIES

• Acid pKa: 13.486269
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3182585
• LogD (pH = 7.4): -0.8579047
• Log P: -0.60486156
• Molar Refractivity: 39.9295 cm^3
• Polarizability: 11.2208605 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.295

Product Information

• Purity: 95%