Geometry & MOs

Info

ID:

14970

PubChem CID:

425612

Reduced:

NO2C14H14 (1)

Stoich.:

AB2C14D14 (1)

Weight, g/mol:

228.102454

ΔHf, kcal/mol:

-30.08

Dipole, Da:

2.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.957149

Charge, e:

 1

Chem-info

IUPAC name:

[4-(pyridin-1-ium-1-ylmethyl)phenyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OC1=CC=C(C=C1)C[N+]2=CC=CC=C2

DOS

IR

Vibrations