Geometry & MOs

Info

ID:	125935
PubChem CID:	50944307
Reduced:	ClNOC6H9 (2)
Stoich.:	ABCD6E9 (2)
Weight, g/mol:	403.167811
ΔH_f, kcal/mol:	-134.7
Dipole, Da:	3.09
IP(EA), eV:	-8.99(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(azepan-1-ylmethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CC=C2OCCN)C=C1.O.Cl.Cl

DOS

IR

Vibrations