2-[nitroso(phenyl)amino]acetic acid

• ChemBase ID: 121886
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: N(CC(=O)O)(N=O)c1ccccc1
• Canonical SMILES: O=NN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C8H8N2O3/c11-8(12)6-10(9-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
• InChIKey: YSEVGCXYIMMVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[nitroso(phenyl)amino]acetic acid
• IUPAC Traditional name: [nitroso(phenyl)amino]acetic acid
• Synonyms: 2-(nitroso(phenyl)amino)acetic acid

Database IDs

• PubChem SID: 162216239
• PubChem CID: 3767411

CALCULATED PROPERTIES

• Acid pKa: 3.5849159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73535025
• LogD (pH = 7.4): -2.1736884
• Log P: 1.1745555
• Molar Refractivity: 45.9127 cm^3
• Polarizability: 16.773712 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true