N-[(7E)-3,5-dimethyl-7H-furo[3,2-g]chromen-7-ylidene]hydroxylamine

• ChemBase ID: 219286
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c12c(c(c/c(=N\O)/o1)C)cc1c(c2)occ1C
• Canonical SMILES: O/N=c/1\cc(C)c2c(o1)cc1c(c2)c(co1)C
• InChI: InChI=1S/C13H11NO3/c1-7-3-13(14-15)17-12-5-11-10(4-9(7)12)8(2)6-16-11/h3-6,15H,1-2H3/b14-13+
• InChIKey: SYQJDLILIXDYBN-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7E)-3,5-dimethyl-7H-furo[3,2-g]chromen-7-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(7E)-3,5-dimethylfuro[3,2-g]chromen-7-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164275196
• PubChem CID: 16409196

CALCULATED PROPERTIES

• Acid pKa: 8.35842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9475133
• LogD (pH = 7.4): 2.9029715
• Log P: 2.948112
• Molar Refractivity: 63.5346 cm^3
• Polarizability: 25.022882 Å^3
• Polar Surface Area: 54.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds