Geometry & MOs

Info

ID:	237952
PubChem CID:	92723012
Reduced:	N2O2C14H15 (2)
Stoich.:	A2B2C14D15 (2)
Weight, g/mol:	486.226705
ΔH_f, kcal/mol:	-68.39
Dipole, Da:	3.45
IP(EA), eV:	-8.29(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@@H](CC(=O)N2CCN(CC2)C3=CC=CC=N3)N4CC5=CC=CC=C5C4=O)OC

DOS

IR

Vibrations