Geometry & MOs

Info

ID:

319930

PubChem CID:

126657613

Reduced:

ON9H21C26 (1)

Stoich.:

AB9C21D26 (1)

Weight, g/mol:

515.208116

ΔHf, kcal/mol:

201.21

Dipole, Da:

11.7

IP(EA), eV:

 -8.69(-2.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-formylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CC1C(NC2=CN=CC(=C2)C3=CC\4=C(NN/C4=C/5\N=C6C=NC=C(C6=N5)C7=CC=CC=N7)N=C3)O

DOS

IR

Vibrations