Geometry & MOs

Info

ID:	79710
PubChem CID:	49830073
Reduced:	O3N5C23H30 (1)
Stoich.:	A3B5C23D30 (1)
Weight, g/mol:	407.224263
ΔH_f, kcal/mol:	-90.24
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806826
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CCC(C)NC(=O)CN1C(=O)C2=C(NC=[N+]2C3CCCC3)N(C1=O)CC4=CC=CC=C4

DOS

IR

Vibrations