Geometry & MOs

Info

ID:

297949

PubChem CID:

117636627

Reduced:

SO2F3N6C26H27 (1)

Stoich.:

AB2C3D6E26F27 (1)

Weight, g/mol:

638.276314

ΔHf, kcal/mol:

-150.51

Dipole, Da:

6.36

IP(EA), eV:

 -8.82(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(4-propanoylpiperazin-1-yl)ethyl]-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(N(C2=CC(=C1CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(F)(F)F)O)CCO)C#N

DOS

IR

Vibrations