Geometry & MOs

Info

ID:

297945

PubChem CID:

117636617

Reduced:

SO2F3N6C30H35 (1)

Stoich.:

AB2C3D6E30F35 (1)

Weight, g/mol:

627.260329

ΔHf, kcal/mol:

-162.54

Dipole, Da:

2.1

IP(EA), eV:

 -8.79(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-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=C(C=CC2=C1C=C(N2CC(CO)OC(C)C)C#N)CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(F)(F)F

DOS

IR

Vibrations