Geometry & MOs

Info

ID:	420627
PubChem CID:	135114469
Reduced:	SO2N3C13H19 (1)
Stoich.:	AB2C3D13E19 (1)
Weight, g/mol:	380.104208
ΔH_f, kcal/mol:	-58.99
Dipole, Da:	3.57
IP(EA), eV:	-8.81(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-4-hydroxy-1-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCSCC(=O)N1C[C@H]([C@@H](C1)O)CC2=NC=CN=C2

DOS

IR

Vibrations