Geometry & MOs

Info

ID:

447385

PubChem CID:

135282516

Reduced:

ClF2O4N5C32H32 (1)

Stoich.:

AB2C4D5E32F32 (1)

Weight, g/mol:

624.195104

ΔHf, kcal/mol:

-157.3

Dipole, Da:

5.48

IP(EA), eV:

 -9.11(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CCC(C1=CC2=C(C(=C1)F)[C@@](N(C2=O)CC3=NC=C(C=N3)C#N)(C4=CC=C(C=C4)Cl)O[C@H]5CCOC5)(C6(CCNCC6)F)O

DOS

IR

Vibrations