(3E)-3-[(phenylamino)methylidene]oxolan-2-one

• ChemBase ID: 4968
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C1C/C(=C\Nc2ccccc2)/C(=O)O1
• Canonical SMILES: O=C1OCC/C/1=C\Nc1ccccc1
• InChI: InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
• InChIKey: BKXNPYSVWOVZGX-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(phenylamino)methylidene]oxolan-2-one
• IUPAC Traditional name: (3E)-3-[(phenylamino)methylidene]oxolan-2-one
• Synonyms: (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one

Database IDs

• PubChem SID: 99443788; 160968400
• PubChem CID: 44585557

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: 1.54
• LOG S: -2.15
• Solubility (Water): 1.35e+00 g/l

JChem

• Log P: 1.6780818
• Molar Refractivity: 54.6542 cm^3
• Polarizability: 20.466404 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.648323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6780815
• LogD (pH = 7.4): 1.6780818

DETAILS

DrugBank - DB07317

Drug information: experimental