Geometry & MOs

Info

ID:

447421

PubChem CID:

135282762

Reduced:

ClF2N4O5H31C32 (1)

Stoich.:

AB2C4D5E31F32 (1)

Weight, g/mol:

628.201939

ΔHf, kcal/mol:

-201.76

Dipole, Da:

4.89

IP(EA), eV:

 -9.82(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)propyl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

Drug info:

PubChemData

Smile

CC[C@@](C1=CC2=C(C(=C1)F)[C@@](N(C2=O)CC3=NC=C(C=N3)C#N)(C4=CC=C(C=C4)Cl)OC5CC(C5)O)(C6(CCOCC6)F)O

DOS

IR

Vibrations