Geometry & MOs

Info

ID:	133953
PubChem CID:	51619812
Reduced:	FN3O3C21H27 (1)
Stoich.:	AB3C3D21E27 (1)
Weight, g/mol:	440.248407
ΔH_f, kcal/mol:	-97.01
Dipole, Da:	4.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097433
Charge, e:	1

Chem-info

IUPAC name:

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)CC(=O)NC3=CC=C(C=C3)F)OC

DOS

IR

Vibrations