Geometry & MOs

Info

ID:	260529
PubChem CID:	103194521
Reduced:	BrFON3C13H15 (1)
Stoich.:	ABCD3E13F15 (1)
Weight, g/mol:	245.152812
ΔH_f, kcal/mol:	-59.92
Dipole, Da:	2.74
IP(EA), eV:	-8.81(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-amino-5-methylphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

C1CC2C(CNC2=O)N(C1)C3=CC(=C(C=C3N)Br)F

DOS

IR

Vibrations