Geometry & MOs

Info

ID:	296657
PubChem CID:	117587636
Reduced:	OCl2C3H6 (4)
Stoich.:	AB2C3D6 (4)
Weight, g/mol:	187.099714
ΔH_f, kcal/mol:	-348.86
Dipole, Da:	7.89
IP(EA), eV:	-10.72(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S)-1-methyl-1H-isoquinolin-2-yl]ethanone

Drug info:

PubChemData

Smile

C[C@H]([C@H](O)Cl)Cl.C[C@H]([C@@H](O)Cl)Cl.C[C@@H]([C@H](O)Cl)Cl.C[C@@H]([C@@H](O)Cl)Cl

DOS

IR

Vibrations