Geometry & MOs

Info

ID:	63253
PubChem CID:	26750350
Reduced:	NF3O5H20C21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	402.161329
ΔH_f, kcal/mol:	-309.41
Dipole, Da:	3.96
IP(EA), eV:	-8.6(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=CC=C1C(F)(F)F)OC(=O)/C=C/C2=C(C=CC(=C2)OC)OC

DOS

IR

Vibrations