Geometry & MOs

Info

ID:	195950
PubChem CID:	78753374
Reduced:	SO3N4C20H20 (1)
Stoich.:	AB3C4D20E20 (1)
Weight, g/mol:	399.208396
ΔH_f, kcal/mol:	15.74
Dipole, Da:	7.13
IP(EA), eV:	-8.54(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(3,5-dimethoxyphenyl)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N3CCC(=CC4=CC(=C(C=C4)N(C)C)[N+](=O)[O-])C3=N2)C

DOS

IR

Vibrations