Geometry & MOs

Info

ID:	86024
PubChem CID:	49881074
Reduced:	SO3N4C26H30 (1)
Stoich.:	AB3C4D26E30 (1)
Weight, g/mol:	496.178041
ΔH_f, kcal/mol:	-28.18
Dipole, Da:	7.26
IP(EA), eV:	-9.01(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=CC(=C1NC(=O)C(C)SC2=NN=C(N2CC=C)C3(COC4=CC=CC=C4O3)C)C

DOS

IR

Vibrations