Geometry & MOs

Info

ID:	423577
PubChem CID:	135119764
Reduced:	NO6C22H31 (1)
Stoich.:	AB6C22D31 (1)
Weight, g/mol:	317.073322
ΔH_f, kcal/mol:	-247.73
Dipole, Da:	3.39
IP(EA), eV:	-8.37(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C(=O)CCC(=O)N2CCC[C@@]3(C2)CCC[C@H]3O)OC)OC

DOS

IR

Vibrations