Geometry & MOs

Info

ID:	395411
PubChem CID:	135025395
Reduced:	O7C19H22 (1)
Stoich.:	A7B19C22 (1)
Weight, g/mol:	360.220164
ΔH_f, kcal/mol:	-263.1
Dipole, Da:	5.92
IP(EA), eV:	-9.42(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(2-aminophenyl)but-3-ynyl]-1-benzyl-5-ethylpiperidin-2-one

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1C[C@@H]([C@]2(C=C1)OCC[C@@H](O2)C(=O)C3=CC=C(C=C3)OC)O

DOS

IR

Vibrations