Geometry & MOs

Info

ID:	60977
PubChem CID:	26703818
Reduced:	BrSN2O4H19C23 (1)
Stoich.:	ABC2D4E19F23 (1)
Weight, g/mol:	481.178376
ΔH_f, kcal/mol:	-56.01
Dipole, Da:	6.63
IP(EA), eV:	-9.06(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyltriazol-4-yl)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)OC2=C(C3=CC=CC=C3C=C2)Br)S(=O)(=O)C4=CC=CC=C4C#N

DOS

IR

Vibrations