Geometry & MOs

Info

ID:	14844
PubChem CID:	422321
Reduced:	OCl2N2H11C13 (1)
Stoich.:	AB2C2D11E13 (1)
Weight, g/mol:	281.024843
ΔH_f, kcal/mol:	-3.41
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.930886
Charge, e:	1

Chem-info

IUPAC name:

1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations