Geometry & MOs

Info

ID:

447871

PubChem CID:

135286467

Reduced:

FO2N6H19C26 (1)

Stoich.:

AB2C6D19E26 (1)

Weight, g/mol:

493.21387

ΔHf, kcal/mol:

84.77

Dipole, Da:

8.71

IP(EA), eV:

 -8.6(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-fluoro-5-[(2Z)-2-(5-pyrimidin-5-yl-1,2-dihydropyrazolo[3,4-b]pyridin-3-ylidene)pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C2=NC=CC3=N/C(=C\4/C5=C(NN4)N=CC(=C5)C6=CC(=CN=C6)OC)/C=C32)F

DOS

IR

Vibrations