(10aS)-1H,3H,5H,10H,10aH-[1,3]oxazolo[3,4-b]isoquinoline-1,3-dione

• ChemBase ID: 59373
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1ccc2c(c1)C[C@@H]1N(C2)C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)[C@H]2N1Cc1ccccc1C2
• InChI: InChI=1S/C11H9NO3/c13-10-9-5-7-3-1-2-4-8(7)6-12(9)11(14)15-10/h1-4,9H,5-6H2/t9-/m0/s1
• InChIKey: MFQCEFDMLXLCGB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-1H,3H,5H,10H,10aH-[1,3]oxazolo[3,4-b]isoquinoline-1,3-dione
• IUPAC Traditional name: (10aS)-5H,10H,10aH-[1,3]oxazolo[3,4-b]isoquinoline-1,3-dione
• Synonyms: (10AS)-10,10a-dihydro[1,3]oxazolo-[3,4-b]isoquinoline-1,3(5H)-dione

Database IDs

• MDL Number: MFCD01863550
• PubChem SID: 162064136
• PubChem CID: 10932551

CALCULATED PROPERTIES

• Acid pKa: 15.670902
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4789342
• LogD (pH = 7.4): 1.4789342
• Log P: 1.4789342
• Molar Refractivity: 51.6605 cm^3
• Polarizability: 20.083202 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false