Geometry & MOs

Info

ID:	175631
PubChem CID:	75929467
Reduced:	O2F3N4C25H30 (1)
Stoich.:	A2B3C4D25E30 (1)
Weight, g/mol:	474.224261
ΔH_f, kcal/mol:	-160.26
Dipole, Da:	7.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752314
Charge, e:	0

Chem-info

IUPAC name:

1-(2,4-difluorophenyl)-N-[1-[2-(4-ethylpiperazin-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)C3CC(=O)N(C3)C4=C(C=C(C=C4)F)F

DOS

IR

Vibrations