Geometry & MOs

Info

ID:

429480

PubChem CID:

135169529

Reduced:

ON5H27C44 (1)

Stoich.:

AB5C27D44 (1)

Weight, g/mol:

500.108769

ΔHf, kcal/mol:

227.42

Dipole, Da:

2.22

IP(EA), eV:

 -8.43(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-4,4,4-trifluoro-3-(3-methylisoquinolin-1-yl)iminobutanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)N5C6=CC7=CC=CC=C7C=C6C8=C5C9=C(C=C8)N=C(O9)C1=CC=CC=C1

DOS

IR

Vibrations