Geometry & MOs

Info

ID:

86429

PubChem CID:

49885437

Reduced:

SO3N4C26H30 (1)

Stoich.:

AB3C4D26E30 (1)

Weight, g/mol:

558.124292

ΔHf, kcal/mol:

-27.83

Dipole, Da:

2.62

IP(EA), eV:

 -8.78(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl 3-methyl-5-[[2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)C(CC)SC2=NN=C(N2CC=C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations