(3R,4R)-3-hydroxy-4-methyl-1H,2H,3H,4H,5H,10H-benzo[g]quinoline-2,5,10-trione

• ChemBase ID: 305969
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1ccc2c(c1)C(=O)C1=C(C2=O)NC(=O)[C@@H]([C@@H]1C)O
• Canonical SMILES: O=C1NC2=C([C@H]([C@H]1O)C)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H11NO4/c1-6-9-10(15-14(19)11(6)16)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,11,16H,1H3,(H,15,19)/t6-,11-/m1/s1
• InChIKey: SZPJSZDUSLSXDF-KSBSHMNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-hydroxy-4-methyl-1H,2H,3H,4H,5H,10H-benzo[g]quinoline-2,5,10-trione
• IUPAC Traditional name: (3R,4R)-3-hydroxy-4-methyl-1H,3H,4H-benzo[g]quinoline-2,5,10-trione
• Synonyms: Griffithazanone A

Database IDs

• CAS Number: 240122-30-9

CALCULATED PROPERTIES

• Acid pKa: 11.56506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1609757
• LogD (pH = 7.4): -0.16100186
• Log P: -0.16097537
• Molar Refractivity: 67.7965 cm^3
• Polarizability: 25.342766 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder