Geometry & MOs

Info

ID:	257051
PubChem CID:	103143324
Reduced:	ClNOSH12C17 (1)
Stoich.:	ABCDE12F17 (1)
Weight, g/mol:	282.173213
ΔH_f, kcal/mol:	35.89
Dipole, Da:	7.19
IP(EA), eV:	-8.82(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-isoquinolin-8-yl-2-methyl-2-pyrrolidin-1-ylbutan-1-one

Drug info:

PubChemData

Smile

C1=CC2=C(C=NC=C2)C(=C1)C(=O)CSC3=CC(=CC=C3)Cl

DOS

IR

Vibrations