Geometry & MOs

Info

ID:	288111
PubChem CID:	104311481
Reduced:	BrOSN3H8C12 (1)
Stoich.:	ABCD3E8F12 (1)
Weight, g/mol:	301.01023
ΔH_f, kcal/mol:	65.29
Dipole, Da:	2.49
IP(EA), eV:	-8.84(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromopyridin-2-yl)ethanone

Drug info:

PubChemData

Smile

C1=CC(=NC=C1Br)C(=O)CC2=CN3C=CSC3=N2

DOS

IR

Vibrations