Geometry & MOs

Info

ID:

192246

PubChem CID:

78248785

Reduced:

SO2N6H19C20 (1)

Stoich.:

AB2C6D19E20 (1)

Weight, g/mol:

406.121195

ΔHf, kcal/mol:

85.68

Dipole, Da:

12.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.940409

Charge, e:

 0

Chem-info

IUPAC name:

6-[3-(1-amino-2-phenylethyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C1C(=O)NC2=C(O1)C=CC(=C2)C3=CSC4=NN=C(N4N3)C(CC5=CC=CC=C5)[NH3+]

DOS

IR

Vibrations