Geometry & MOs

Info

ID:	40701
PubChem CID:	8144551
Reduced:	SO3N4C18H22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	375.149087
ΔH_f, kcal/mol:	-13.77
Dipole, Da:	2.92
IP(EA), eV:	-8.46(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-(morpholin-4-ium-4-ylmethyl)-4-prop-2-enyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C=CCN1C(=NN(C1=S)CN2CCOCC2)[C@@H]3COC4=CC=CC=C4O3

DOS

IR

Vibrations