Geometry & MOs

Info

ID:	77492
PubChem CID:	49648466
Reduced:	SN2O4H20C21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	341.083413
ΔH_f, kcal/mol:	-60.49
Dipole, Da:	3.02
IP(EA), eV:	-8.8(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isothiochromen-4-yl 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)OC3CSCC4=CC=CC=C34

DOS

IR

Vibrations