Geometry & MOs

Info

ID:	301283
PubChem CID:	123071403
Reduced:	FOSN4C19H19 (1)
Stoich.:	ABCD4E19F19 (1)
Weight, g/mol:	417.090703
ΔH_f, kcal/mol:	35.9
Dipole, Da:	4.94
IP(EA), eV:	-8.82(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[[[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-5-hydroxy-2-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OC)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations