Geometry & MOs

Info

ID:	230992
PubChem CID:	87572413
Reduced:	BrFN2O9C23H30 (1)
Stoich.:	ABC2D9E23F30 (1)
Weight, g/mol:	277.086956
ΔH_f, kcal/mol:	-404.33
Dipole, Da:	8.78
IP(EA), eV:	-9.18(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-3-(3-chlorophenyl)prop-2-enylidene]piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@](O1)(O)OC2=NN(C(=C2CC3=CC(=C(C=C3)Br)F)C)C(C)C)O)O)O

DOS

IR

Vibrations