Geometry & MOs

Info

ID:	255665
PubChem CID:	103133904
Reduced:	ClNOH12C17 (1)
Stoich.:	ABCD12E17 (1)
Weight, g/mol:	235.074562
ΔH_f, kcal/mol:	26.7
Dipole, Da:	4.72
IP(EA), eV:	-9.49(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

isoquinolin-8-yl(pyrimidin-5-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC3=C2C=NC=C3

DOS

IR

Vibrations