2-[(carbamoylamino)imino]acetic acid

• ChemBase ID: 110062
• Molecular Formular: C3H5N3O3
• Molecular Mass: 131.0901
• Monoisotopic Mass: 131.03309104
• SMILES: NC(=O)N/N=C/C(=O)O
• Canonical SMILES: NC(=O)N/N=C/C(=O)O
• InChI: InChI=1S/C3H5N3O3/c4-3(9)6-5-1-2(7)8/h1H,(H,7,8)(H3,4,6,9)
• InChIKey: QZSYGBNBQHRGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylamino)imino]acetic acid
• IUPAC Traditional name: [(carbamoylamino)imino]acetic acid
• Synonyms: GLYOXYLIC ACID SEMICARBAZONE

Database IDs

• CAS Number: 928-73-4
• PubChem SID: 162095715
• PubChem CID: 9576145

CALCULATED PROPERTIES

• Acid pKa: 2.6248863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.832759
• LogD (pH = 7.4): -4.5495014
• Log P: -1.0440084
• Molar Refractivity: 27.0997 cm^3
• Polarizability: 10.153356 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213567

MP Biomedicals Rare Chemical collection