Geometry & MOs

Info

ID:	86259
PubChem CID:	49883583
Reduced:	SO3N4C24H28 (1)
Stoich.:	AB3C4D24E28 (1)
Weight, g/mol:	349.109627
ΔH_f, kcal/mol:	-50.0
Dipole, Da:	6.14
IP(EA), eV:	-8.8(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=C(C=C1)C)C)SC2=NN=C(N2CC)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations