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

• ChemBase ID: 81048
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: [N+](=C\c1c(cccc1)O)(/c1ccccc1)\[O-]
• Canonical SMILES: [O-]/[N+](=C\c1ccccc1O)/c1ccccc1
• InChI: InChI=1S/C13H11NO2/c15-13-9-5-4-6-11(13)10-14(16)12-7-2-1-3-8-12/h1-10,15H
• InChIKey: ORXOGPXBVINWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[oxo(phenyl)imino]methyl}phenol
• IUPAC Traditional name: 2-{[oxo(phenyl)imino]methyl}phenol
• Synonyms: (2-hydroxybenzylidene)(phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD00120071
• PubChem SID: 162068167
• PubChem CID: 5368324

CALCULATED PROPERTIES

• Acid pKa: 8.650594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9593472
• LogD (pH = 7.4): 2.9361482
• Log P: 2.9597192
• Molar Refractivity: 73.2121 cm^3
• Polarizability: 23.612686 Å^3
• Polar Surface Area: 48.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true