Geometry & MOs

Info

ID:	429737
PubChem CID:	135169788
Reduced:	SO2N5F6H12C19 (1)
Stoich.:	AB2C5D6E12F19 (1)
Weight, g/mol:	468.113328
ΔH_f, kcal/mol:	-224.15
Dipole, Da:	9.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.311374
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[N+]1=CC2=C(C=CS2)C(=C1)N3C(=C(C=N3)C(=O)NC4=CC(=NC=C4)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations