Geometry & MOs

Info

ID:	27177
PubChem CID:	818885
Reduced:	BrOSH5C6 (1)
Stoich.:	ABCD5E6 (1)
Weight, g/mol:	339.158292
ΔH_f, kcal/mol:	-8.45
Dipole, Da:	3.74
IP(EA), eV:	-9.42(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[N-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-C-methylcarbonimidoyl]-2-hydroxy-6-methylpyran-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C=O)Br

DOS

IR

Vibrations