Geometry & MOs

Info

ID:	260568
PubChem CID:	103195453
Reduced:	O2N3C12H19 (1)
Stoich.:	A2B3C12D19 (1)
Weight, g/mol:	319.03202
ΔH_f, kcal/mol:	-90.19
Dipole, Da:	4.31
IP(EA), eV:	-9.46(0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile

Drug info:

PubChemData

Smile

C1C[C@H](NC1)C(=O)N2CCCC3C2CNC3=O

DOS

IR

Vibrations