Geometry & MOs

Info

ID:	447363
PubChem CID:	135282277
Reduced:	SN2O3C20H28 (1)
Stoich.:	AB2C3D20E28 (1)
Weight, g/mol:	567.169162
ΔH_f, kcal/mol:	-106.68
Dipole, Da:	8.28
IP(EA), eV:	-9.43(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-3-methoxyisoindol-1-one

Drug info:

PubChemData

Smile

CC1=NC=CC(=C1)C2=CC(=C(C=C2)OCC(C)CC(C)CN)S(=O)(=O)C

DOS

IR

Vibrations