Geometry & MOs

Info

ID:	420479
PubChem CID:	135113375
Reduced:	ClN3O3C17H20 (1)
Stoich.:	AB3C3D17E20 (1)
Weight, g/mol:	263.152144
ΔH_f, kcal/mol:	-51.55
Dipole, Da:	3.14
IP(EA), eV:	-9.46(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-[(2-ethylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

COCCNC1=NOC(=C1C(=O)NC2CCC2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations