Geometry & MOs

Info

ID:	46535
PubChem CID:	10525065
Reduced:	ISCl2C13H15 (1)
Stoich.:	ABC2D13E15 (1)
Weight, g/mol:	400.005133
ΔH_f, kcal/mol:	30.79
Dipole, Da:	3.92
IP(EA), eV:	-8.86(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,4-dichlorophenyl)methylsulfonyl]-7-nitro-3,4-dihydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CCCCC1C(C1(Cl)Cl)(SC2=CC=CC=C2)I

DOS

IR

Vibrations