Geometry & MOs

Info

ID:	86345
PubChem CID:	49884256
Reduced:	S2N4O7C26H30 (1)
Stoich.:	A2B4C7D26E30 (1)
Weight, g/mol:	468.146741
ΔH_f, kcal/mol:	-215.52
Dipole, Da:	4.09
IP(EA), eV:	-9.0(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C(=C(S2)C(=O)OCC)C)C(=O)OCC)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations