Geometry & MOs

Info

ID:	415590
PubChem CID:	135088588
Reduced:	N3O4C20H27 (1)
Stoich.:	A3B4C20D27 (1)
Weight, g/mol:	333.043771
ΔH_f, kcal/mol:	-103.51
Dipole, Da:	4.65
IP(EA), eV:	-8.9(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-(3-chloro-4-methylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CN1CCN(CC1CCO)C2=NOC(=C2C(=O)O)C3=CC=CC=C3

DOS

IR

Vibrations