Geometry & MOs

Info

ID:	166324
PubChem CID:	74670486
Reduced:	SN2O4C23H33 (1)
Stoich.:	AB2C4D23E33 (1)
Weight, g/mol:	333.122575
ΔH_f, kcal/mol:	-120.39
Dipole, Da:	1.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.035569
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3H-quinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NCC(C2=CC=CS2)[NH+]3CCCC3

DOS

IR

Vibrations