Geometry & MOs

Info

ID:

166863

PubChem CID:

74745224

Reduced:

N2O7H27C29 (1)

Stoich.:

A2B7C27D29 (1)

Weight, g/mol:

456.130179

ΔHf, kcal/mol:

-88.93

Dipole, Da:

13.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768107

Charge, e:

 1

Chem-info

IUPAC name:

1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)COC2=CC=C(C=C2)C(=C3C(N(C(=O)C3=O)CCCOC)C4=CC(=CC=C4)[N+](=O)[O-])[O-]

DOS

IR

Vibrations