Geometry & MOs

Info

ID:	86268
PubChem CID:	49883633
Reduced:	SO4N5C23H25 (1)
Stoich.:	AB4C5D23E25 (1)
Weight, g/mol:	383.093977
ΔH_f, kcal/mol:	-79.5
Dipole, Da:	2.36
IP(EA), eV:	-8.48(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=CC=C(C=C2)NC(=O)C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations