Geometry & MOs

Info

ID:	421075
PubChem CID:	135115354
Reduced:	ClN2O2C17H23 (1)
Stoich.:	AB2C2D17E23 (1)
Weight, g/mol:	385.109229
ΔH_f, kcal/mol:	-81.7
Dipole, Da:	2.64
IP(EA), eV:	-9.12(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=CC=C(C=C3)Cl)CO

DOS

IR

Vibrations