Geometry & MOs

Info

ID:	421795
PubChem CID:	135116627
Reduced:	ClN2O3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	353.129694
ΔH_f, kcal/mol:	-122.67
Dipole, Da:	8.17
IP(EA), eV:	-9.78(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations