8a-hydroxy-4,7-dimethyl-3,4,6,8a-tetrahydro-2H-1,4-benzoxazin-6-one

• ChemBase ID: 185707
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C12(C(=CC(=O)C(=C1)C)N(CCO2)C)O
• Canonical SMILES: CN1CCOC2(C1=CC(=O)C(=C2)C)O
• InChI: InChI=1S/C10H13NO3/c1-7-6-10(13)9(5-8(7)12)11(2)3-4-14-10/h5-6,13H,3-4H2,1-2H3
• InChIKey: AMPLTVKIWKZEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8a-hydroxy-4,7-dimethyl-3,4,6,8a-tetrahydro-2H-1,4-benzoxazin-6-one
• IUPAC Traditional name: 8a-hydroxy-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-6-one

Database IDs

• PubChem SID: 164241617
• PubChem CID: 518681

CALCULATED PROPERTIES

• Acid pKa: 10.776809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55099154
• LogD (pH = 7.4): 0.59324956
• Log P: 0.5940062
• Molar Refractivity: 54.0212 cm^3
• Polarizability: 19.763008 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds