Geometry & MOs

Info

ID:	86343
PubChem CID:	49884241
Reduced:	SN4O5C22H22 (1)
Stoich.:	AB4C5D22E22 (1)
Weight, g/mol:	468.146741
ΔH_f, kcal/mol:	-111.22
Dipole, Da:	4.47
IP(EA), eV:	-8.62(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations