Geometry & MOs

Info

ID:	175635
PubChem CID:	75929471
Reduced:	FO2N4C27H34 (1)
Stoich.:	AB2C4D27E34 (1)
Weight, g/mol:	464.258754
ΔH_f, kcal/mol:	-60.02
Dipole, Da:	6.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752273
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)C=CC3=CC=C(C=C3)N4CCCC4=O

DOS

IR

Vibrations