Geometry & MOs

Info

ID:	447369
PubChem CID:	135282346
Reduced:	O3N4C25H32 (1)
Stoich.:	A3B4C25D32 (1)
Weight, g/mol:	555.169162
ΔH_f, kcal/mol:	-57.89
Dipole, Da:	6.43
IP(EA), eV:	-9.33(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-(2-hydroxy-1-piperidin-4-yloxypropan-2-yl)-3-methoxyisoindol-1-one

Drug info:

PubChemData

Smile

C[C@@H](CC(C)(C)N(C(=O)O)C(C)(C)C)COC1=C(C=C(C=C1)C2=NC(=NC=C2)C=C)C#N

DOS

IR

Vibrations