2-amino-6-oxohexa-2,4-dienoic acid

• ChemBase ID: 125250
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: O=C/C=C/C=C(\N)/C(=O)O
• Canonical SMILES: O=C/C=C/C=C(/C(=O)O)\N
• InChI: InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)
• InChIKey: QCGTZPZKJPTAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-oxohexa-2,4-dienoic acid
• IUPAC Traditional name: 2-aminomuconic semialdehyde
• Synonyms: 2-Aminomuconic semialdehyde

Database IDs

• CAS Number: 150994-59-5
• PubChem SID: 162219600
• PubChem CID: 30; 5462147
• CHEBI ID: 15745
• Chemspider ID: 4444230
• Wikipedia Title: 2-Aminomuconic_semialdehyde

CALCULATED PROPERTIES

• Acid pKa: 2.7599907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.074299
• LogD (pH = 7.4): -3.2305956
• Log P: -3.0740323
• Molar Refractivity: 37.6251 cm^3
• Polarizability: 13.100682 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true