N-{3a,8a-dihydroxy-8-oxo-3H,3aH,8H,8aH-indeno[1,2-d]imidazol-2-yl}acetamide

• ChemBase ID: 192775
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: C12(C(NC(=N1)NC(=O)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: CC(=O)NC1=NC2(C(N1)(O)c1ccccc1C2=O)O
• InChI: InChI=1S/C12H11N3O4/c1-6(16)13-10-14-11(18)8-5-3-2-4-7(8)9(17)12(11,19)15-10/h2-5,18-19H,1H3,(H2,13,14,15,16)
• InChIKey: KIYFCTCAZYXYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3a,8a-dihydroxy-8-oxo-3H,3aH,8H,8aH-indeno[1,2-d]imidazol-2-yl}acetamide
• IUPAC Traditional name: N-{3a,8a-dihydroxy-8-oxo-3H-indeno[1,2-d]imidazol-2-yl}acetamide

Database IDs

• PubChem SID: 164248685
• PubChem CID: 3331024

CALCULATED PROPERTIES

• Acid pKa: 9.001204
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.052129567
• LogD (pH = 7.4): 0.041621275
• Log P: 0.052357297
• Molar Refractivity: 63.4715 cm^3
• Polarizability: 24.398602 Å^3
• Polar Surface Area: 111.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds