Geometry & MOs

Info

ID:	175630
PubChem CID:	75929466
Reduced:	FON7C23H29 (1)
Stoich.:	ABC7D23E29 (1)
Weight, g/mol:	475.232086
ΔH_f, kcal/mol:	51.75
Dipole, Da:	6.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752355
Charge, e:	1

Chem-info

IUPAC name:

1-(2,4-difluorophenyl)-N-[1-[2-(4-ethylpiperazin-4-ium-1-yl)-5-fluorophenyl]ethyl]-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)CC3=CC=C(C=C3)N4C=NN=N4

DOS

IR

Vibrations