6-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-2,3-dione

• ChemBase ID: 196366
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)O
• Canonical SMILES: Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C14H13NO3/c1-7-6-14(2,3)15-11-9(7)4-8(16)5-10(11)12(17)13(15)18/h4-6,16H,1-3H3
• InChIKey: OWHKINNCJFAQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione
• IUPAC Traditional name: 6-hydroxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-2,3-dione

Database IDs

• PubChem SID: 164252276
• PubChem CID: 1800699

CALCULATED PROPERTIES

• Acid pKa: 8.567738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8693646
• LogD (pH = 7.4): 1.8413769
• Log P: 1.8697336
• Molar Refractivity: 67.784 cm^3
• Polarizability: 25.289953 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds