Geometry & MOs

Info

ID:

429890

PubChem CID:

135169944

Reduced:

OSF3N10H11C19 (1)

Stoich.:

ABC3D10E11F19 (1)

Weight, g/mol:

499.174371

ΔHf, kcal/mol:

56.09

Dipole, Da:

4.71

IP(EA), eV:

 -8.54(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-4,4,4-trifluoro-N-[(2Z,4Z,9E,11Z)-11-fluoro-6-methyl-1,2,7-triazacyclododeca-2,4,7,9,11-pentaen-9-yl]-3-quinolin-5-yliminobutanamide

Drug info:

PubChemData

Smile

C1C(=CC(=C(N1)N2N=CC=N2)C#N)NC(=O)C3=C(N(N=C3)C4=NC=NC5=C4SC=C5)C(F)(F)F

DOS

IR

Vibrations