Geometry & MOs

Info

ID:	134114
PubChem CID:	51644929
Reduced:	ClSO2N3C24H25 (1)
Stoich.:	ABC2D3E24F25 (1)
Weight, g/mol:	416.245036
ΔH_f, kcal/mol:	-4.69
Dipole, Da:	6.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.018415
Charge, e:	1

Chem-info

IUPAC name:

2-(4-benzylpiperazin-4-ium-1-yl)-N-(5-cyclopropyl-2-phenylpyrazol-3-yl)acetamide

Drug info:

PubChemData

Smile

C[C@H](CC1=CC=CS1)N(CC2=CC=C(C=C2)OC)CC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Cl

DOS

IR

Vibrations