N-[(4E)-2-(4-methoxyphenyl)-4H-chromen-4-ylidene]hydroxylamine

• ChemBase ID: 181084
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c/c(=N\O)/c2c(o1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c/c(=N\O)/c2c(o1)cccc2
• InChI: InChI=1S/C16H13NO3/c1-19-12-8-6-11(7-9-12)16-10-14(17-18)13-4-2-3-5-15(13)20-16/h2-10,18H,1H3/b17-14+
• InChIKey: BOHFFKCXNBCTPQ-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-2-(4-methoxyphenyl)-4H-chromen-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4E)-2-(4-methoxyphenyl)chromen-4-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164236994
• PubChem CID: 5565525

CALCULATED PROPERTIES

• Acid pKa: 6.3086123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7567506
• LogD (pH = 7.4): 1.7159361
• Log P: 2.8191936
• Molar Refractivity: 77.2561 cm^3
• Polarizability: 29.134363 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds