N-[(7E)-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-ylidene]hydroxylamine

• ChemBase ID: 219452
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c12c(c(c/c(=N\O)/o2)C)cc2c(c1C)occ2C
• Canonical SMILES: O/N=c/1\cc(C)c2c(o1)c(C)c1c(c2)c(co1)C
• InChI: InChI=1S/C14H13NO3/c1-7-4-12(15-16)18-14-9(3)13-11(5-10(7)14)8(2)6-17-13/h4-6,16H,1-3H3/b15-12+
• InChIKey: KRDBWADLSGOZRH-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7E)-3,5,9-trimethyl-7H-furo[3,2-g]chromen-7-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(7E)-3,5,9-trimethylfuro[3,2-g]chromen-7-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164275362
• PubChem CID: 16409358

CALCULATED PROPERTIES

• Acid pKa: 8.49586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.461097
• LogD (pH = 7.4): 3.4281783
• Log P: 3.4615335
• Molar Refractivity: 68.5758 cm^3
• Polarizability: 26.789354 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