Geometry & MOs

Info

ID:	255684
PubChem CID:	103133974
Reduced:	BrNOH12C17 (1)
Stoich.:	ABCD12E17 (1)
Weight, g/mol:	261.115364
ΔH_f, kcal/mol:	38.33
Dipole, Da:	4.7
IP(EA), eV:	-9.5(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,3-dimethylphenyl)-isoquinolin-8-ylmethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations