Geometry & MOs

Info

ID:	85961
PubChem CID:	49880670
Reduced:	SO2N3C19H19 (1)
Stoich.:	AB2C3D19E19 (1)
Weight, g/mol:	440.115441
ΔH_f, kcal/mol:	19.22
Dipole, Da:	4.14
IP(EA), eV:	-8.78(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC4=CC=CC=C4

DOS

IR

Vibrations