Geometry & MOs

Info

ID:	327743
PubChem CID:	126690942
Reduced:	SO3N4C38H39 (1)
Stoich.:	AB3C4D38E39 (1)
Weight, g/mol:	523.145401
ΔH_f, kcal/mol:	5.44
Dipole, Da:	5.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.186216
Charge, e:	0

Chem-info

IUPAC name:

(1,1,1-trifluoro-3-oxobutan-2-yl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CN\1C2=C(C=C(C=C2)C3=C(C=CC=C3OC)OC)S/C1=C/C4=CC(=[N+](C5=CC=CC=C54)CC6=CC=CC=C6)N(C)CCCC(=O)N

DOS

IR

Vibrations