(9Z)-9-(hydroxyimino)-4-methyl-2H,8H,9H-furo[2,3-h]chromen-2-one

• ChemBase ID: 190557
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c12c3/C(=N/O)/COc3ccc1c(cc(=O)o2)C
• Canonical SMILES: O/N=C/1\COc2c1c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C12H9NO4/c1-6-4-10(14)17-12-7(6)2-3-9-11(12)8(13-15)5-16-9/h2-4,15H,5H2,1H3/b13-8+
• InChIKey: HNFICSMJKHNUDK-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-9-(hydroxyimino)-4-methyl-2H,8H,9H-furo[2,3-h]chromen-2-one
• IUPAC Traditional name: (9Z)-9-(hydroxyimino)-4-methyl-8H-furo[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164246467
• PubChem CID: 6267860

CALCULATED PROPERTIES

• Acid pKa: 6.2486405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1225774
• LogD (pH = 7.4): 0.037689127
• Log P: 1.1935393
• Molar Refractivity: 59.9592 cm^3
• Polarizability: 22.62308 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds