Geometry & MOs

Info

ID:	141015
PubChem CID:	52802582
Reduced:	SN2O3C17H27 (1)
Stoich.:	AB2C3D17E27 (1)
Weight, g/mol:	338.166414
ΔH_f, kcal/mol:	-104.57
Dipole, Da:	3.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770306
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(4-methoxy-3-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)pyrrolidine

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)N2CCC[C@H]2C[NH+]3CCCC3)OC

DOS

IR

Vibrations