2-methoxy-4-{[oxo(phenyl)imino]methyl}phenol

• ChemBase ID: 81069
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: [N+](=C\c1cc(c(cc1)O)OC)(/c1ccccc1)\[O-]
• Canonical SMILES: COc1cc(ccc1O)/C=[N+](/c1ccccc1)\[O-]
• InChI: InChI=1S/C14H13NO3/c1-18-14-9-11(7-8-13(14)16)10-15(17)12-5-3-2-4-6-12/h2-10,16H,1H3
• InChIKey: ZFHHLFOGISCWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-{[oxo(phenyl)imino]methyl}phenol
• IUPAC Traditional name: 2-methoxy-4-{[oxo(phenyl)imino]methyl}phenol
• Synonyms: [(4-hydroxy-3-methoxyphenyl)methylene](phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD01566140
• PubChem SID: 162068188
• PubChem CID: 5368328

CALCULATED PROPERTIES

• Acid pKa: 9.485925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8017962
• LogD (pH = 7.4): 2.7985206
• Log P: 2.802048
• Molar Refractivity: 79.6753 cm^3
• Polarizability: 26.12843 Å^3
• Polar Surface Area: 58.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true