Geometry & MOs

Info

ID:	398255
PubChem CID:	135032506
Reduced:	ClO2N3H12C21 (1)
Stoich.:	AB2C3D12E21 (1)
Weight, g/mol:	268.109944
ΔH_f, kcal/mol:	54.01
Dipole, Da:	6.51
IP(EA), eV:	-9.28(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CN3C=C(C=C(C3=N2)C#N)C(=O)C4=C(C=CC(=C4)Cl)O

DOS

IR

Vibrations