Geometry & MOs

Info

ID:

193686

PubChem CID:

78423905

Reduced:

NCl2O2H4C10 (1)

Stoich.:

AB2C2D4E10 (1)

Weight, g/mol:

235.144653

ΔHf, kcal/mol:

27.5

Dipole, Da:

4.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.846726

Charge, e:

 1

Chem-info

IUPAC name:

3-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)Cl)C=C(C#N)C(=O)[O-]

DOS

IR

Vibrations