Geometry & MOs

Info

ID:	192370
PubChem CID:	78262255
Reduced:	SF3O3N5C20H20 (1)
Stoich.:	AB3C3D5E20F20 (1)
Weight, g/mol:	417.219846
ΔH_f, kcal/mol:	-201.54
Dipole, Da:	5.53
IP(EA), eV:	-8.8(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dimethylphenyl)-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1C2C(NC(NC2=O)SCC(=O)NC3=CC=C(C=C3)OC(F)(F)F)N(N1)C4=CC=CC=C4

DOS

IR

Vibrations