Geometry & MOs

Info

ID:	133530
PubChem CID:	51541244
Reduced:	FON6H16C18 (1)
Stoich.:	ABC6D16E18 (1)
Weight, g/mol:	416.076611
ΔH_f, kcal/mol:	99.42
Dipole, Da:	18.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903801
Charge, e:	0

Chem-info

IUPAC name:

1-(3-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

Drug info:

PubChemData

Smile

C[N+]1=C(NC=C1)CNC2=NC=C(C=C2)C3=NC(=NO3)C4=CC=CC=C4F

DOS

IR

Vibrations