Geometry & MOs

Info

ID:	420287
PubChem CID:	135112255
Reduced:	ON2C6H8 (3)
Stoich.:	AB2C6D8 (3)
Weight, g/mol:	409.051749
ΔH_f, kcal/mol:	-54.2
Dipole, Da:	6.17
IP(EA), eV:	-9.09(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-1-(4,5-dichloro-2-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@H]2O)C3=NC(=CN=C3)C(=O)N4CCOCC4

DOS

IR

Vibrations