(4aR,10aS)-6,6-dimethyl-1H,2H,3H,4H,4aH,5H,6H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione

• ChemBase ID: 185954
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C12=C(C[C@H]3[C@H](C(=O)NNC3=O)C1)CCCC2(C)C
• Canonical SMILES: O=C1NNC(=O)[C@@H]2[C@H]1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(18)16-15-12(9)17/h9-10H,3-7H2,1-2H3,(H,15,17)(H,16,18)/t9-,10+/m0/s1
• InChIKey: BABIJJWXNCRSSX-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,10aS)-6,6-dimethyl-1H,2H,3H,4H,4aH,5H,6H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione
• IUPAC Traditional name: (4aR,10aS)-6,6-dimethyl-2H,3H,4aH,5H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione

Database IDs

• PubChem SID: 164241864
• PubChem CID: 780048

CALCULATED PROPERTIES

• Acid pKa: 9.389539
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0770837
• LogD (pH = 7.4): 1.0732135
• Log P: 1.0771333
• Molar Refractivity: 68.2343 cm^3
• Polarizability: 26.515774 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds