Geometry & MOs

Info

ID:

145285

PubChem CID:

53493004

Reduced:

O2N4F7H15C23 (1)

Stoich.:

A2B4C7D15E23 (1)

Weight, g/mol:

519.263425

ΔHf, kcal/mol:

-308.26

Dipole, Da:

1.37

IP(EA), eV:

 -9.76(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CN=C(C=C2)C(C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OC(F)(F)F

DOS

IR

Vibrations