4-{5-[(1E)-(hydroxyimino)methyl]furan-2-yl}benzoic acid

• ChemBase ID: 123019
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1(oc(cc1)/C=N/O)c1ccc(C(=O)O)cc1
• Canonical SMILES: O/N=C/c1ccc(o1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H9NO4/c14-12(15)9-3-1-8(2-4-9)11-6-5-10(17-11)7-13-16/h1-7,16H,(H,14,15)/b13-7+
• InChIKey: OWTKDWQYIWOMGQ-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(1E)-(hydroxyimino)methyl]furan-2-yl}benzoic acid
• IUPAC Traditional name: 4-{5-[(1E)-(hydroxyimino)methyl]furan-2-yl}benzoic acid
• Synonyms: (E)-4-(5-((hydroxyimino)methyl)furan-2-yl)benzoic acid

Database IDs

• PubChem SID: 162217372
• PubChem CID: 6890370

CALCULATED PROPERTIES

• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8962731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37026548
• LogD (pH = 7.4): -1.2845948
• Log P: 1.980284
• Molar Refractivity: 61.1245 cm^3
• Polarizability: 23.731195 Å^3

DETAILS

InterBioScreen - BB_SC-5845

Isomers