Geometry & MOs

Info

ID:	421022
PubChem CID:	135115248
Reduced:	NO5C20H27 (1)
Stoich.:	AB5C20D27 (1)
Weight, g/mol:	341.129694
ΔH_f, kcal/mol:	-230.4
Dipole, Da:	4.4
IP(EA), eV:	-9.8(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-(4-butylphenyl)sulfonyl-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(CCC1C(=O)N2CC[C@]([C@@H](C2)O)(CC3=CC=CC=C3)C(=O)O)O

DOS

IR

Vibrations