3-(4-carbamimidoylphenyl)-2-oxopropanoic acid

• ChemBase ID: 1784
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: NC(=N)c1ccc(CC(=O)C(=O)O)cc1
• Canonical SMILES: OC(=O)C(=O)Cc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)
• InChIKey: ZXBYWYQEQQBMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamimidoylphenyl)-2-oxopropanoic acid
• IUPAC Traditional name: @amido phenyl pyruvic acid
• Synonyms: Amido Phenyl Pyruvic Acid

Database IDs

• PubChem SID: 46506242; 160965240
• PubChem CID: 2138

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1085947
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.82570547
• LogD (pH = 7.4): -0.8242971
• Log P: -0.82430416
• Molar Refractivity: 64.3841 cm^3
• Polarizability: 20.176228 Å^3
• Polar Surface Area: 104.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.58
• LOG S: -2.82
• Solubility (Water): 3.09e-01 g/l

DETAILS

DrugBank - DB02018

Drug information: experimental