Geometry & MOs

Info

ID:

214349

PubChem CID:

84975244

Reduced:

IO2N3C14H19 (1)

Stoich.:

AB2C3D14E19 (1)

Weight, g/mol:

400.142794

ΔHf, kcal/mol:

-7.05

Dipole, Da:

31.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.832070

Charge, e:

 1

Chem-info

IUPAC name:

1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)CC(=O)NC2=CC=C(C=C2)I)C(=O)N

DOS

IR

Vibrations