Geometry & MOs

Info

ID:	86027
PubChem CID:	49881127
Reduced:	ClSO3N4C23H25 (1)
Stoich.:	ABC3D4E23F25 (1)
Weight, g/mol:	494.162391
ΔH_f, kcal/mol:	-55.79
Dipole, Da:	3.24
IP(EA), eV:	-8.76(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=CC(=C(C=C2)C)Cl)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations