Geometry & MOs

Info

ID:

297948

PubChem CID:

117636626

Reduced:

OSF3N6C25H25 (1)

Stoich.:

ABC3D6E25F25 (1)

Weight, g/mol:

544.18683

ΔHf, kcal/mol:

-94.23

Dipole, Da:

3.71

IP(EA), eV:

 -8.83(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-hydroxy-1-(2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C2C=C(NC2=CC(=C1CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(F)(F)F)OC)C#N

DOS

IR

Vibrations