Geometry & MOs

Info

ID:	85970
PubChem CID:	49880716
Reduced:	FSO3N4H19C20 (1)
Stoich.:	ABC3D4E19F20 (1)
Weight, g/mol:	391.156577
ΔH_f, kcal/mol:	-64.45
Dipole, Da:	4.33
IP(EA), eV:	-8.99(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=CC=CC=C4F

DOS

IR

Vibrations