Perfragilin A

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Properties Simple | Detailed

Formula C11H10N2O3S+
IUPAC Name 7-amino-2-methyl-6-methylsulfanyl-isoquinoline-3,5,8-trione
Molecular Mass 250.274 g·mol−1
Heat of Formation -315.6 ± 16.7 kJ·mol−1
Dipole Moment 5.93 ± 1.08 D
Volume 270.13 Å 3
Surface Area 249.12 Å 2
HOMO Energy -8.24 ± 0.55 eV
LUMO Energy -1.49 ± eV
Point Group Symmetry C1
Synonyms
  • 3,5,8(2h)-isoquinolinetrione, 7-amino-2-methyl-6-(methylthio)-
  • 7-amino-2-methyl-6-(methylthio)isoquinoline-3,5,8-trione
  • 7-amino-2-methyl-6-methylsulfanylisoquinoline-3,5,8-trione
CAS Number(s)
  • 129722-94-7
InChIKey ODKVUEQLYLYTFC-UHFFFAOYSA-N
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