Geometry & MOs

Info

ID:	64009
PubChem CID:	26759680
Reduced:	BrNO4C19H20 (1)
Stoich.:	ABC4D19E20 (1)
Weight, g/mol:	489.154527
ΔH_f, kcal/mol:	-141.92
Dipole, Da:	4.6
IP(EA), eV:	-8.86(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)[C@H](C)OC(=O)CC2=CC=C(C=C2)OC)Br

DOS

IR

Vibrations