2-[(2S)-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl]acetamide

• ChemBase ID: 122117
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1C(=O)[C@@H](Nc2c1cccc2)CC(=O)N
• Canonical SMILES: NC(=O)C[C@@H]1Nc2ccccc2NC1=O
• InChI: InChI=1S/C10H11N3O2/c11-9(14)5-8-10(15)13-7-4-2-1-3-6(7)12-8/h1-4,8,12H,5H2,(H2,11,14)(H,13,15)/t8-/m0/s1
• InChIKey: YLFQUAMGHIDFOJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl]acetamide
• IUPAC Traditional name: 2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
• Synonyms: (S)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide

Database IDs

• PubChem SID: 162216470
• PubChem CID: 7070625

CALCULATED PROPERTIES

• Acid pKa: 13.092864
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.49496573
• LogD (pH = 7.4): -0.49492827
• Log P: -0.49492696
• Molar Refractivity: 56.9072 cm^3
• Polarizability: 20.545143 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true