Geometry & MOs

Info

ID:	140821
PubChem CID:	52767710
Reduced:	SN2O3C16H25 (1)
Stoich.:	AB2C3D16E25 (1)
Weight, g/mol:	324.150764
ΔH_f, kcal/mol:	-96.87
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769168
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-(4-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C[NH+]3CCCC3

DOS

IR

Vibrations