Geometry & MOs

Info

ID:

429891

PubChem CID:

135169945

Reduced:

OF4N7H21C24 (1)

Stoich.:

AB4C7D21E24 (1)

Weight, g/mol:

499.11352

ΔHf, kcal/mol:

-37.88

Dipole, Da:

8.63

IP(EA), eV:

 -8.96(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-N-[3-chloro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-4,4,4-trifluoro-3-isoquinolin-8-yliminobutanamide

Drug info:

PubChemData

Smile

CC1/C=C\C=N/N/C=C(/C=C(\C=N1)/NC(=O)/C(=C/N)/C(=NC2=CC=CC3=C2C=CC=N3)C(F)(F)F)\F

DOS

IR

Vibrations