Geometry & MOs

Info

ID:

298606

PubChem CID:

117651723

Reduced:

ClO2N4C35H55 (1)

Stoich.:

AB2C4D35E55 (1)

Weight, g/mol:

530.97452

ΔHf, kcal/mol:

-134.55

Dipole, Da:

3.49

IP(EA), eV:

 -8.35(0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-c]pyridazin-1-yl] methyl carbonate

Drug info:

PubChemData

Smile

CCOC(=N)CC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC6=C(C5(C)C)NN=C6N)C)C)C1CC(CC2)(C)C)C.Cl

DOS

IR

Vibrations