2-{[(diaminomethylidene)amino]imino}propanoic acid

• ChemBase ID: 81980
• Molecular Formular: C4H8N4O2
• Molecular Mass: 144.13192
• Monoisotopic Mass: 144.06472552
• SMILES: N(=C(\C(=O)O)/C)/N=C(N)N
• Canonical SMILES: NC(=N/N=C(/C(=O)O)\C)N
• InChI: InChI=1S/C4H8N4O2/c1-2(3(9)10)7-8-4(5)6/h1H3,(H,9,10)(H4,5,6,8)
• InChIKey: QSTGHXDDNOESSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(diaminomethylidene)amino]imino}propanoic acid
• IUPAC Traditional name: 2-{[(diaminomethylidene)amino]imino}propanoic acid
• Synonyms: 2-[2-(diaminomethylidene)hydrazono]propanoic acid

Database IDs

• MDL Number: MFCD00830328
• PubChem SID: 162069099
• PubChem CID: 5930040

CALCULATED PROPERTIES

• Acid pKa: 3.3117678
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.365581
• LogD (pH = 7.4): -2.4371362
• Log P: -2.3662062
• Molar Refractivity: 33.8907 cm^3
• Polarizability: 12.514547 Å^3
• Polar Surface Area: 114.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true