Geometry & MOs

Info

ID:

14835

PubChem CID:

422168

Reduced:

ClN2O3C24H32 (1)

Stoich.:

AB2C3D24E32 (1)

Weight, g/mol:

431.210146

ΔHf, kcal/mol:

-119.22

Dipole, Da:

3.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.971061

Charge, e:

 1

Chem-info

IUPAC name:

decyl 2-[3-[(4-chlorophenyl)carbamoyl]pyridin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

CCCCCCCCCCOC(=O)C[N+]1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)Cl

DOS

IR

Vibrations