9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl acetate

• ChemBase ID: 193803
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C16H15NO4/c1-8-7-16(3,4)17-13-11(8)5-10(21-9(2)18)6-12(13)14(19)15(17)20/h5-7H,1-4H3
• InChIKey: NAGYNVNZJIPDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl acetate
• IUPAC Traditional name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl acetate

Database IDs

• PubChem SID: 164249713
• PubChem CID: 1573191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7805599
• LogD (pH = 7.4): 1.7805599
• Log P: 1.7805599
• Molar Refractivity: 76.9355 cm^3
• Polarizability: 29.128304 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds