Geometry & MOs

Info

ID:	86342
PubChem CID:	49884239
Reduced:	SCl2O3N4H20C21 (1)
Stoich.:	AB2C3D4E20F21 (1)
Weight, g/mol:	454.131091
ΔH_f, kcal/mol:	-43.21
Dipole, Da:	6.3
IP(EA), eV:	-9.05(-1.01)
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]acetyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)Cl)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations