Geometry & MOs

Info

ID:

86017

PubChem CID:

49881022

Reduced:

ClSN3O4H18C20 (1)

Stoich.:

ABC3D4E18F20 (1)

Weight, g/mol:

500.118812

ΔHf, kcal/mol:

-61.47

Dipole, Da:

3.9

IP(EA), eV:

 -8.89(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=CC(=CC3=C2OCOC3)Cl)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations