Geometry & MOs

Info

ID:	141093
PubChem CID:	52816874
Reduced:	FSO2N4H21C22 (1)
Stoich.:	ABC2D4E21F22 (1)
Weight, g/mol:	405.240285
ΔH_f, kcal/mol:	-37.96
Dipole, Da:	5.42
IP(EA), eV:	-8.64(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(4-propan-2-ylpiperazin-4-ium-1-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]benzamide

Drug info:

PubChemData

Smile

C1CSCCN1C(=O)CC2=CC=C(C=C2)NC(=O)C3=NN(C=C3)C4=CC(=CC=C4)F

DOS

IR

Vibrations