Geometry & MOs

Info

ID:	175111
PubChem CID:	75856952
Reduced:	SO2N5C17H20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	342.218152
ΔH_f, kcal/mol:	-0.68
Dipole, Da:	3.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.684058
Charge, e:	1

Chem-info

IUPAC name:

(1-ethylpiperidin-1-ium-3-yl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=S)N(C2=O)CCC(=O)NCCC[N+]3=CNC=C3)C=C1

DOS

IR

Vibrations