Geometry & MOs

Info

ID:	166879
PubChem CID:	74748269
Reduced:	O2N5H20C21 (1)
Stoich.:	A2B5C20D21 (1)
Weight, g/mol:	462.169678
ΔH_f, kcal/mol:	56.09
Dipole, Da:	6.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117720
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+]1C=C2C(=NN(C2=O)C3=CC=CC=C3)C(=C1)C(=O)NC4=CC=CC(=N4)C

DOS

IR

Vibrations