Geometry & MOs

Info

ID:	131194
PubChem CID:	51172639
Reduced:	ClSO2N4H15C17 (1)
Stoich.:	ABC2D4E15F17 (1)
Weight, g/mol:	291.064391
ΔH_f, kcal/mol:	-24.01
Dipole, Da:	4.17
IP(EA), eV:	-8.95(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(8-nitroisoquinolin-5-yl)oxybenzonitrile

Drug info:

PubChemData

Smile

CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3=NC=C(C=C3)Cl

DOS

IR

Vibrations