Geometry & MOs

Info

ID:

429686

PubChem CID:

135169737

Reduced:

ON5H31C50 (1)

Stoich.:

AB5C31D50 (1)

Weight, g/mol:

530.119334

ΔHf, kcal/mol:

248.02

Dipole, Da:

2.86

IP(EA), eV:

 -8.12(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)pyridin-3-yl]-4,4,4-trifluoro-3-[(1-oxo-2H-isoquinolin-5-yl)imino]butanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC(=C3)C4=CC(=CC=C4)N5C6=CC7=CC=CC=C7C=C6C8=C5C9=C(C=C8)N=C(O9)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations