Geometry & MOs

Info

ID:	429957
PubChem CID:	135170012
Reduced:	ISO2N4H15C19 (1)
Stoich.:	ABC2D4E15F19 (1)
Weight, g/mol:	468.113328
ΔH_f, kcal/mol:	43.39
Dipole, Da:	4.67
IP(EA), eV:	-8.84(-2.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-3-(1-aminoisoquinolin-4-yl)imino-2-(aminomethylidene)-4,4,4-trifluoro-N-[5-(trifluoromethyl)pyridin-3-yl]butanamide

Drug info:

PubChemData

Smile

CNC(=O)C1=CC2=C(N=C1)N(C=C2C3=CC(=C4C(=C3)C=CC=N4)OC)SI

DOS

IR

Vibrations