Geometry & MOs

Info

ID:	154742
PubChem CID:	56314258
Reduced:	S2O3N5C23H27 (1)
Stoich.:	A2B3C5D23E27 (1)
Weight, g/mol:	447.207053
ΔH_f, kcal/mol:	-29.73
Dipole, Da:	3.39
IP(EA), eV:	-8.36(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)NCC3=C(N=CC=C3)N4CCN(CC4)C

DOS

IR

Vibrations