Geometry & MOs

Info

ID:

447423

PubChem CID:

135282770

Reduced:

Cl2F2O3N5C33H33 (1)

Stoich.:

A2B2C3D5E33F33 (1)

Weight, g/mol:

543.149175

ΔHf, kcal/mol:

-105.83

Dipole, Da:

3.38

IP(EA), eV:

 -9.28(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@](C1=CC2=C(C(=C1)F)[C@@](N(C2=O)CC3=NC=C(C=N3)Cl)(C4=CC=C(C=C4)Cl)OCC5(CC5)C#N)(C6(CCN(CC6)C)F)O

DOS

IR

Vibrations