Geometry & MOs

Info

ID:

429804

PubChem CID:

135169857

Reduced:

ClF3N7H17C23 (1)

Stoich.:

AB3C7D17E23 (1)

Weight, g/mol:

493.076466

ΔHf, kcal/mol:

25.06

Dipole, Da:

6.51

IP(EA), eV:

 -8.77(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 5-[[(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[(1-oxo-2H-isoquinolin-5-yl)imino]butanoyl]amino]-3-chloropyridine-2-carboxylate

Drug info:

PubChemData

Smile

C=C(/C(=C/N)/C(=NC1=CC=CC2=C1C=NC=C2)C(F)(F)F)NC3=CC(=C(C=C3)N4N=CC=N4)Cl

DOS

IR

Vibrations