Geometry & MOs

Info

ID:

86403

PubChem CID:

49885198

Reduced:

SCl3O3N4H19C21 (1)

Stoich.:

AB3C3D4E19F21 (1)

Weight, g/mol:

527.166097

ΔHf, kcal/mol:

-47.66

Dipole, Da:

2.37

IP(EA), eV:

 -9.02(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations