Geometry & MOs

Info

ID:	153751
PubChem CID:	56313062
Reduced:	N2S2O3H22C23 (1)
Stoich.:	A2B2C3D22E23 (1)
Weight, g/mol:	457.102704
ΔH_f, kcal/mol:	-34.09
Dipole, Da:	6.56
IP(EA), eV:	-8.36(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)N3CCC(=CC3)C4=CC=CC=C4

DOS

IR

Vibrations