Geometry & MOs

Info

ID:	43531
PubChem CID:	10321428
Reduced:	F2N2S2O3H18C21 (1)
Stoich.:	A2B2C2D3E18F21 (1)
Weight, g/mol:	448.207468
ΔH_f, kcal/mol:	-149.49
Dipole, Da:	1.97
IP(EA), eV:	-9.03(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3,4-difluorophenyl)-N-[(1S)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=C2)SC3=C(C=C(C=C3)F)F

DOS

IR

Vibrations