Geometry & MOs

Info

ID:	350917
PubChem CID:	127279205
Reduced:	SN3O3C16H19 (1)
Stoich.:	AB3C3D16E19 (1)
Weight, g/mol:	326.174276
ΔH_f, kcal/mol:	-37.86
Dipole, Da:	3.89
IP(EA), eV:	-8.53(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

Drug info:

PubChemData

Smile

CCOC1=NN=C(S1)CN2CCCC2C3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations