Geometry & MOs

Info

ID:	192631
PubChem CID:	78294256
Reduced:	N2Na2S4O6H12C15 (1)
Stoich.:	A2B2C4D6E12F15 (1)
Weight, g/mol:	327.102606
ΔH_f, kcal/mol:	-307.54
Dipole, Da:	13.16
IP(EA), eV:	-8.62(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(4-chlorophenyl)prop-2-enoyl]-1-methyl-6,7,8,8a-tetrahydro-5H-isoquinolin-3-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N(C(=C3C(=O)N(C(=S)S3)CC(=O)[O-])S2)CCCS(=O)(=O)[O-].[Na+].[Na+]

DOS

IR

Vibrations