Geometry & MOs

Info

ID:	63251
PubChem CID:	26750346
Reduced:	FNO5C20H20 (1)
Stoich.:	ABC5D20E20 (1)
Weight, g/mol:	437.177313
ΔH_f, kcal/mol:	-196.9
Dipole, Da:	7.81
IP(EA), eV:	-8.69(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations