Geometry & MOs

Info

ID:	180139
PubChem CID:	76583677
Reduced:	ClN2O2C21H21 (1)
Stoich.:	AB2C2D21E21 (1)
Weight, g/mol:	334.144806
ΔH_f, kcal/mol:	-6.1
Dipole, Da:	8.17
IP(EA), eV:	-9.0(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(1-butylpiperidin-4-yl)oxy-7-chloro-7H-isoquinolin-1-one

Drug info:

PubChemData

Smile

C1CC(CN(C1)CC2=CC=CC=C2Cl)OC3=CC4=CC=NC(=O)C4C=C3

DOS

IR

Vibrations