Geometry & MOs

Info

ID:	429466
PubChem CID:	135169515
Reduced:	SF3O3N4C20H21 (1)
Stoich.:	AB3C3D4E20F21 (1)
Weight, g/mol:	483.118606
ΔH_f, kcal/mol:	-223.39
Dipole, Da:	2.47
IP(EA), eV:	-8.52(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-3-N-[3-chloro-4-(triazol-2-yl)phenyl]-2-[N-isoquinolin-4-yl-C-(trifluoromethyl)carbonimidoyl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

C1CCC([C@@H](C1)O)NC2=NC3=C(S2)C=C(C=C3)OCC4=C(C(=NC=C4)N)OC(F)(F)F

DOS

IR

Vibrations