7-amino-4b,10a-dihydroxy-8-methyl-4bH,5H,10H,10aH,11H-indeno[1,2-b]quinoxalin-11-one

• ChemBase ID: 121917
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: C12(C(Nc3c(N1)cc(c(c3)N)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: Cc1cc2NC3(O)C(=O)c4c(C3(Nc2cc1N)O)cccc4
• InChI: InChI=1S/C16H15N3O3/c1-8-6-12-13(7-11(8)17)18-15(21)10-5-3-2-4-9(10)14(20)16(15,22)19-12/h2-7,18-19,21-22H,17H2,1H3
• InChIKey: WBQVAYIIQIIEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4b,10a-dihydroxy-8-methyl-4bH,5H,10H,10aH,11H-indeno[1,2-b]quinoxalin-11-one
• IUPAC Traditional name: 7-amino-4b,10a-dihydroxy-8-methyl-5H,10H-indeno[1,2-b]quinoxalin-11-one
• Synonyms: 7-amino-4b,10a-dihydroxy-8-methyl-10,10a-dihydro-4bH-indeno[1,2-b]quinoxalin-11(5H)-one

Database IDs

• PubChem SID: 162216270
• PubChem CID: 2906565

CALCULATED PROPERTIES

• Acid pKa: 9.79397
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.113828
• LogD (pH = 7.4): 1.4504008
• Log P: 1.4597667
• Molar Refractivity: 85.0997 cm^3
• Polarizability: 30.471914 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true