Geometry & MOs

Info

ID:	301505
PubChem CID:	123083205
Reduced:	OSCl2N4H20C24 (1)
Stoich.:	ABC2D4E20F24 (1)
Weight, g/mol:	529.037831
ΔH_f, kcal/mol:	99.65
Dipole, Da:	8.06
IP(EA), eV:	-8.71(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-4-[[[3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-5-hydroxy-2-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C=N\N2C(=NN=C2SCC3=C(C=CC=C3Cl)Cl)CC4=CC=CC=C4

DOS

IR

Vibrations