Geometry & MOs

Info

ID:	137815
PubChem CID:	52266918
Reduced:	ON5C21H29 (1)
Stoich.:	AB5C21D29 (1)
Weight, g/mol:	399.186815
ΔH_f, kcal/mol:	1.43
Dipole, Da:	3.74
IP(EA), eV:	-8.39(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(5-tert-butyl-2-methylphenyl)sulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)NCC3=CC(=NC=C3)N(C)C

DOS

IR

Vibrations