Geometry & MOs

Info

ID:	40702
PubChem CID:	8144552
Reduced:	SO3N4C18H23 (1)
Stoich.:	AB3C4D18E23 (1)
Weight, g/mol:	374.141262
ΔH_f, kcal/mol:	5.14
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755478
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCN1C(=NN(C1=S)C[NH+]2CCOCC2)[C@H]3COC4=CC=CC=C4O3

DOS

IR

Vibrations