Geometry & MOs

Info

ID:	324365
PubChem CID:	126677518
Reduced:	ClSO2N4C18H21 (1)
Stoich.:	ABC2D4E18F21 (1)
Weight, g/mol:	429.182124
ΔH_f, kcal/mol:	8.16
Dipole, Da:	5.33
IP(EA), eV:	-8.53(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3R,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1Cl)C(C)(C)C)OCC2=C3C=NC(=NC3=NN2)S(=O)C

DOS

IR

Vibrations