Geometry & MOs

Info

ID:	128010
PubChem CID:	51026311
Reduced:	O3C14H19 (2)
Stoich.:	A3B14C19 (2)
Weight, g/mol:	357.103479
ΔH_f, kcal/mol:	-251.92
Dipole, Da:	8.73
IP(EA), eV:	-9.35(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,6R,7S)-1-(3-oxobutyl)-4-phenyl-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,10-trione

Drug info:

PubChemData

Smile

CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@H]([C@H]1C/C=C\CCCC(=O)OCC3=CC=CC=C3)OC(=O)O2)O

DOS

IR

Vibrations