Geometry & MOs

Info

ID:	429766
PubChem CID:	135169818
Reduced:	OF3N11H18C19 (1)
Stoich.:	AB3C11D18E19 (1)
Weight, g/mol:	325.083825
ΔH_f, kcal/mol:	211.86
Dipole, Da:	7.96
IP(EA), eV:	-8.18(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-(aminomethylidene)-5,5,5-trifluoro-4-(8-fluoroisoquinolin-4-yl)iminopentan-2-one

Drug info:

PubChemData

Smile

C1CN=C(C(=N1)/C=C\N)N=C(/C(=C\N)/C(=O)N/C/2=C/N/N=C\C=N/N=C/C(=C2)/C#N)C(F)(F)F

DOS

IR

Vibrations