3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid

• ChemBase ID: 5608
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(O)C(=N)Cc1cc(O)c(O)cc1
• Canonical SMILES: OC(=O)C(=N)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)
• InChIKey: VFINRVRRNHRWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
• IUPAC Traditional name: 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
• Synonyms: (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID

Database IDs

• PubChem SID: 160969036; 99444450
• PubChem CID: 46937113

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.621775
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.83489835
• LogD (pH = 7.4): -2.1156263
• Log P: 0.8170389
• Molar Refractivity: 59.1454 cm^3
• Polarizability: 18.386803 Å^3
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -2.56
• Solubility (Water): 5.33e-01 g/l

DETAILS

DrugBank - DB07979

Drug information: experimental