Geometry & MOs

Info

ID:	173021
PubChem CID:	75585837
Reduced:	ClN4O4H9C12 (1)
Stoich.:	AB4C4D9E12 (1)
Weight, g/mol:	451.213888
ΔH_f, kcal/mol:	24.62
Dipole, Da:	6.03
IP(EA), eV:	-8.96(-2.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-cyclopropyl-3H-isoindol-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NN=C2C=CC(=O)C(=N2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations