Geometry & MOs

Info

ID:	278234
PubChem CID:	103834244
Reduced:	SN3O3C12H13 (1)
Stoich.:	AB3C3D12E13 (1)
Weight, g/mol:	280.088164
ΔH_f, kcal/mol:	-58.76
Dipole, Da:	4.68
IP(EA), eV:	-9.47(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile

Drug info:

PubChemData

Smile

C1[C@H]([C@H](C2=CC=CC=C21)NS(=O)(=O)C3=CNN=C3)O

DOS

IR

Vibrations