Geometry & MOs

Info

ID:	203112
PubChem CID:	79780499
Reduced:	ClN2C6H6 (2)
Stoich.:	AB2C6D6 (2)
Weight, g/mol:	458.9131
ΔH_f, kcal/mol:	42.81
Dipole, Da:	2.94
IP(EA), eV:	-9.53(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-bromo-5-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

CC(C)C1=CC(=NC(=N1)C2=C(C=C(C=N2)Cl)Cl)N

DOS

IR

Vibrations