Geometry & MOs

Info

ID:	86407
PubChem CID:	49885303
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	411.125277
ΔH_f, kcal/mol:	-18.49
Dipole, Da:	2.88
IP(EA), eV:	-8.8(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C2=CC=CC=C2)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations