Geometry & MOs

Info

ID:	77661
PubChem CID:	49658604
Reduced:	N3O4H21C26 (1)
Stoich.:	A3B4C21D26 (1)
Weight, g/mol:	455.148121
ΔH_f, kcal/mol:	-9.96
Dipole, Da:	4.1
IP(EA), eV:	-8.74(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dimethoxyphenyl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)C4=NC(=NO4)C5=CC(=CC=C5)OC

DOS

IR

Vibrations