Geometry & MOs

Info

ID:

297946

PubChem CID:

117636621

Reduced:

SO2F3N7C31H36 (1)

Stoich.:

AB2C3D7E31F36 (1)

Weight, g/mol:

692.323264

ΔHf, kcal/mol:

-145.2

Dipole, Da:

1.72

IP(EA), eV:

 -8.81(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[4-(3-cyclopropylpropanoyl)piperazin-1-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(N2CCN3CCOC(C3)CO)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F

DOS

IR

Vibrations