3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid

• ChemBase ID: 4933
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: COc1ccccc1/C=N\OCCC(=O)O
• Canonical SMILES: COc1ccccc1/C=N\OCCC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-
• InChIKey: HNYXMVDBRIIJGT-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid
• IUPAC Traditional name: 3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid
• Synonyms: 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid

Database IDs

• PubChem SID: 99443753; 160968365
• PubChem CID: 44129627

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7293503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19600473
• LogD (pH = 7.4): -1.6859381
• Log P: 1.3135135
• Molar Refractivity: 58.1932 cm^3
• Polarizability: 22.18027 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -2.94
• Solubility (Water): 2.56e-01 g/l

DETAILS

DrugBank - DB07282

Drug information: experimental