Geometry & MOs

Info

ID:	423421
PubChem CID:	135119483
Reduced:	FN2O3H19C21 (1)
Stoich.:	AB2C3D19E21 (1)
Weight, g/mol:	347.059422
ΔH_f, kcal/mol:	-107.73
Dipole, Da:	4.58
IP(EA), eV:	-9.3(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CO1)NC(=O)C2=C(C=C(C=C2)O)F)CC3=CC=NC4=CC=CC=C34

DOS

IR

Vibrations