Geometry & MOs

Info

ID:

429759

PubChem CID:

135169811

Reduced:

OF4N8H16C23 (1)

Stoich.:

AB4C8D16E23 (1)

Weight, g/mol:

526.160805

ΔHf, kcal/mol:

-26.97

Dipole, Da:

8.65

IP(EA), eV:

 -9.72(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-3-N-[5-chloro-6-(4-ethyltriazol-2-yl)pyridin-3-yl]-2-[N-(1-methylidene-2H-isoquinolin-5-yl)-C-(trifluoromethyl)carbonimidoyl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

C/C=C(\C1=C(C(=CC=C1)F)C)/N2C(=C(C=N2)C(=O)NC3=CC(=C(N=C3)N4N=CC=N4)C#N)C(F)(F)F

DOS

IR

Vibrations