Geometry & MOs

Info

ID:	133975
PubChem CID:	51621131
Reduced:	OSN3C20H28 (1)
Stoich.:	ABC3D20E28 (1)
Weight, g/mol:	412.27125
ΔH_f, kcal/mol:	42.35
Dipole, Da:	8.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.924006
Charge, e:	1

Chem-info

IUPAC name:

N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2CC2)C)C(=O)CN3CC[NH+](CC3)CC4=CSC=C4

DOS

IR

Vibrations