Geometry & MOs

Info

ID:	188787
PubChem CID:	77766104
Reduced:	NSCl2O2C12H17 (1)
Stoich.:	ABC2D2E12F17 (1)
Weight, g/mol:	357.143704
ΔH_f, kcal/mol:	-117.03
Dipole, Da:	5.91
IP(EA), eV:	-9.34(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-dimethyl-6-(4-methyl-5-nitro-2-propoxyphenyl)-3aH-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C(CSCC1=CC=CC=C1Cl)N.Cl

DOS

IR

Vibrations