Geometry & MOs

Info

ID:

144109

PubChem CID:

53312684

Reduced:

ClOSN3H11C14 (1)

Stoich.:

ABCD3E11F14 (1)

Weight, g/mol:

521.131089

ΔHf, kcal/mol:

105.22

Dipole, Da:

6.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750024

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CN=CC=C3.[Cl-]

DOS

IR

Vibrations