Geometry & MOs

Info

ID:	133321
PubChem CID:	51508642
Reduced:	NO4H12C18 (1)
Stoich.:	AB4C12D18 (1)
Weight, g/mol:	435.170012
ΔH_f, kcal/mol:	-56.32
Dipole, Da:	4.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.123861
Charge, e:	1

Chem-info

IUPAC name:

4-[[(6S)-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-yl]methyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=CC=C1)N=CC2=C(OC3=CC=CC=C3C2=O)[O-]

DOS

IR

Vibrations