Geometry & MOs

Info

ID:	429684
PubChem CID:	135169735
Reduced:	ClF3O3N6H18C22 (1)
Stoich.:	AB3C3D6E18F22 (1)
Weight, g/mol:	448.091388
ΔH_f, kcal/mol:	-188.18
Dipole, Da:	8.36
IP(EA), eV:	-9.11(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-N-(3-chloro-4-methoxyphenyl)-4,4,4-trifluoro-3-isoquinolin-8-yliminobutanamide

Drug info:

PubChemData

Smile

CN(C)C(=O)C1=C(C=C(C=N1)NC(=O)/C(=C/N)/C(=NC2=CC=CC3=C2C=CNC3=O)C(F)(F)F)Cl

DOS

IR

Vibrations