Geometry & MOs

Info

ID:	36738
PubChem CID:	8012035
Reduced:	N2O6C21H24 (1)
Stoich.:	A2B6C21D24 (1)
Weight, g/mol:	390.229386
ΔH_f, kcal/mol:	-211.72
Dipole, Da:	5.83
IP(EA), eV:	-8.86(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-(4-propylpiperazin-4-ium-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)NC(=O)CNC(=O)COC(=O)C2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations