Geometry & MOs

Info

ID:	444886
PubChem CID:	135263805
Reduced:	O3N4C32H36 (1)
Stoich.:	A3B4C32D36 (1)
Weight, g/mol:	320.99761
ΔH_f, kcal/mol:	-63.69
Dipole, Da:	4.99
IP(EA), eV:	-8.88(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@@H](CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=C(C(=CC(=C5C)C)C)C)C=C3)C)N=N1

DOS

IR

Vibrations