Geometry & MOs

Info

ID:	429734
PubChem CID:	135169785
Reduced:	OF3N8H17C23 (1)
Stoich.:	AB3C8D17E23 (1)
Weight, g/mol:	307.093247
ΔH_f, kcal/mol:	-3.23
Dipole, Da:	7.39
IP(EA), eV:	-9.53(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-(aminomethylidene)-5,5,5-trifluoro-4-isoquinolin-4-yliminopentan-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2N=CC=N2)NC(=O)C3=C(N(N=C3)C4=CC=CC5=C4C=NC=C5C)C(F)(F)F

DOS

IR

Vibrations