Geometry & MOs

Info

ID:	195358
PubChem CID:	78677487
Reduced:	FON3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	353.190341
ΔH_f, kcal/mol:	-6.02
Dipole, Da:	12.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.091419
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=CC=CC=C2NC(=O)C=CC3=CC=C(C=C3)F

DOS

IR

Vibrations