Geometry & MOs

Info

ID:	166884
PubChem CID:	74749866
Reduced:	N3O4C26H32 (1)
Stoich.:	A3B4C26D32 (1)
Weight, g/mol:	442.1179
ΔH_f, kcal/mol:	-88.6
Dipole, Da:	7.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757996
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-N-propan-2-ylpropanamide

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(=O)C=CC3=CC4=C(C=C3)OCCCO4

DOS

IR

Vibrations