Geometry & MOs

Info

ID:	138510
PubChem CID:	52377151
Reduced:	NSO4C11H12 (1)
Stoich.:	ABC4D11E12 (1)
Weight, g/mol:	407.221379
ΔH_f, kcal/mol:	-84.67
Dipole, Da:	6.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763028
Charge, e:	1

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-2-[4-(cyclohexylcarbamoylamino)piperidin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1O)[C@H]2N[C@H](CS2)C(=O)[O-]

DOS

IR

Vibrations