4-[(3-hydroxyphenyl)amino]-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 80031
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: N(C1=CC(=O)C(=O)c2ccccc12)c1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)NC1=CC(=O)C(=O)c2c1cccc2
• InChI: InChI=1S/C16H11NO3/c18-11-5-3-4-10(8-11)17-14-9-15(19)16(20)13-7-2-1-6-12(13)14/h1-9,17-18H
• InChIKey: QHRRYLXXVNMNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxyphenyl)amino]-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 4-[(3-hydroxyphenyl)amino]naphthalene-1,2-dione
• Synonyms: 4-(3-hydroxyanilino)-1,2-dihydronaphthalene-1,2-dione

Database IDs

• CAS Number: 75140-04-4
• MDL Number: MFCD00276612
• PubChem SID: 162067151
• PubChem CID: 276818

CALCULATED PROPERTIES

• Acid pKa: 9.301218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5834205
• LogD (pH = 7.4): 2.5781012
• Log P: 2.583489
• Molar Refractivity: 78.0287 cm^3
• Polarizability: 28.247726 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true