Geometry & MOs

Info

ID:	175634
PubChem CID:	75929470
Reduced:	ClFN3O3C24H29 (1)
Stoich.:	ABC3D3E24F29 (1)
Weight, g/mol:	465.26658
ΔH_f, kcal/mol:	-139.14
Dipole, Da:	5.86
IP(EA), eV:	-8.46(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[1-[2-(4-ethylpiperazin-4-ium-1-yl)-5-fluorophenyl]ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)CC3=CC4=C(C(=C3)Cl)OCCO4

DOS

IR

Vibrations