Geometry & MOs

Info

ID:	140442
PubChem CID:	52698020
Reduced:	SN2O2C18H29 (1)
Stoich.:	AB2C2D18E29 (1)
Weight, g/mol:	446.08412
ΔH_f, kcal/mol:	-45.74
Dipole, Da:	5.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769771
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylbenzamide

Drug info:

PubChemData

Smile

C1CCC(CC1)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations