Geometry & MOs

Info

ID:

128306

PubChem CID:

51038491

Reduced:

ClOSF3N3H11C18 (1)

Stoich.:

ABCD3E3F11G18 (1)

Weight, g/mol:

681.230937

ΔHf, kcal/mol:

-103.31

Dipole, Da:

3.25

IP(EA), eV:

 -8.44(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(E)-4-[[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)[C@@H](C(=O)NC3=C4N(C=N3)C(=CS4)C(F)(F)F)Cl

DOS

IR

Vibrations