Geometry & MOs

Info

ID:	63255
PubChem CID:	26750369
Reduced:	ClFNO5H19C20 (1)
Stoich.:	ABCD5E19F20 (1)
Weight, g/mol:	416.176979
ΔH_f, kcal/mol:	-199.99
Dipole, Da:	10.16
IP(EA), eV:	-8.78(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=C(C=C(C=C1)Cl)F)OC(=O)/C=C/C2=C(C=CC(=C2)OC)OC

DOS

IR

Vibrations