Geometry & MOs

Info

ID:	175075
PubChem CID:	75851903
Reduced:	ClO3N6C22H24 (1)
Stoich.:	AB3C6D22E24 (1)
Weight, g/mol:	455.159841
ΔH_f, kcal/mol:	40.54
Dipole, Da:	7.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.981882
Charge, e:	1

Chem-info

IUPAC name:

N-butyl-2-[8-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]-N-ethylacetamide

Drug info:

PubChemData

Smile

CCCN(CCC)C(=O)CN1C(=O)[NH+]2C=CC=C(C2=N1)C3=NC(=NO3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations