8-amino-6-methyl-2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indol-7-one

• ChemBase ID: 120051
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12N(C(=O)C(c1cc1c(c2)OCCO1)N)C
• Canonical SMILES: O=C1C(N)c2c(N1C)cc1c(c2)OCCO1
• InChI: InChI=1S/C11H12N2O3/c1-13-7-5-9-8(15-2-3-16-9)4-6(7)10(12)11(13)14/h4-5,10H,2-3,12H2,1H3
• InChIKey: BCZXIDNRJJHFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-6-methyl-2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indol-7-one
• IUPAC Traditional name: 8-amino-6-methyl-2H,3H,8H-[1,4]dioxino[2,3-f]indol-7-one
• Synonyms: 8-amino-6-methyl-6,8-dihydro-2H-[1,4]dioxino[2,3-f]indol-7(3H)-one

Database IDs

• PubChem SID: 162214404
• PubChem CID: 49651894

CALCULATED PROPERTIES

• Acid pKa: 14.195376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.270826
• LogD (pH = 7.4): -0.6863622
• Log P: -0.37279147
• Molar Refractivity: 56.6539 cm^3
• Polarizability: 22.17958 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds