Geometry & MOs

Info

ID:	142722
PubChem CID:	53081982
Reduced:	N4O5C27H32 (1)
Stoich.:	A4B5C27D32 (1)
Weight, g/mol:	461.01752
ΔH_f, kcal/mol:	-104.98
Dipole, Da:	2.94
IP(EA), eV:	-8.42(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)isoquinolin-1-one

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)N2C(=O)C=CC(=N2)N3CCN(CC3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

DOS

IR

Vibrations