6-amino-2-phenyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 189102
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c(oc(=O)c2c1ccc(c2)N)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)c(=O)oc(n2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c15-10-6-7-12-11(8-10)14(17)18-13(16-12)9-4-2-1-3-5-9/h1-8H,15H2
• InChIKey: VQFJFHNLLWCXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-phenyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6-amino-2-phenyl-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164245012
• PubChem CID: 570456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.527687
• LogD (pH = 7.4): 2.5278475
• Log P: 2.5278497
• Molar Refractivity: 70.811 cm^3
• Polarizability: 25.436325 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds