Geometry & MOs

Info

ID:	345893
PubChem CID:	127270193
Reduced:	SCl2O2N3H13C16 (1)
Stoich.:	AB2C2D3E13F16 (1)
Weight, g/mol:	243.021769
ΔH_f, kcal/mol:	-43.55
Dipole, Da:	5.67
IP(EA), eV:	-9.48(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Drug info:

PubChemData

Smile

C1CN(CC2=C1C(=C(C=C2)Cl)Cl)C(=O)C3=CN=C4N(C3=O)CCS4

DOS

IR

Vibrations