Geometry & MOs

Info

ID:	154287
PubChem CID:	56313699
Reduced:	N2S2O5C19H22 (1)
Stoich.:	A2B2C5D19E22 (1)
Weight, g/mol:	466.238019
ΔH_f, kcal/mol:	-166.06
Dipole, Da:	7.65
IP(EA), eV:	-8.23(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]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)C(=O)OC

DOS

IR

Vibrations