Geometry & MOs

Info

ID:	167063
PubChem CID:	74775244
Reduced:	FSO2N5C22H25 (1)
Stoich.:	ABC2D5E22F25 (1)
Weight, g/mol:	476.148942
ΔH_f, kcal/mol:	-10.69
Dipole, Da:	8.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829086
Charge, e:	1

Chem-info

IUPAC name:

7-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-5-methyl-2-phenyl-5H-pyrazolo[4,3-c]pyridin-5-ium-3-one

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C2=COC(=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4F)C5=NC=CS5

DOS

IR

Vibrations