Geometry & MOs

Info

ID:

297953

PubChem CID:

117636640

Reduced:

SF3N8H27C28 (1)

Stoich.:

AB3C8D27E28 (1)

Weight, g/mol:

580.198063

ΔHf, kcal/mol:

-21.23

Dipole, Da:

3.03

IP(EA), eV:

 -8.84(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)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(N2CC3=NC=CN3)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F

DOS

IR

Vibrations