Geometry & MOs

Info

ID:	165479
PubChem CID:	74554681
Reduced:	BrSO3N4H10C16 (1)
Stoich.:	ABC3D4E10F16 (1)
Weight, g/mol:	320.05243
ΔH_f, kcal/mol:	99.02
Dipole, Da:	5.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.412266
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CSC(=N2)NN=CC3=C(C=CC(=C3)[N+](=O)[O-])[O-])Br

DOS

IR

Vibrations