Geometry & MOs

Info

ID:

86329

PubChem CID:

49884111

Reduced:

SN5O5C21H21 (1)

Stoich.:

AB5C5D21E21 (1)

Weight, g/mol:

563.166097

ΔHf, kcal/mol:

-34.91

Dipole, Da:

10.27

IP(EA), eV:

 -9.16(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations