Geometry & MOs

Info

ID:

445545

PubChem CID:

135267872

Reduced:

SN3F5O5H22C29 (1)

Stoich.:

AB3C5D5E22F29 (1)

Weight, g/mol:

606.198457

ΔHf, kcal/mol:

-340.93

Dipole, Da:

4.91

IP(EA), eV:

 -8.97(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxypyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=NC(=C(O1)C2=C(C=CC(=C2)C3=CC(=CC=C3)S(=O)(=O)C)N=C(C)/C=C(/C(F)(F)F)\N)C4=CC5=C(C=C4)OC(O5)(F)F

DOS

IR

Vibrations