Geometry & MOs

Info

ID:	293772
PubChem CID:	117401042
Reduced:	BrOSC10H11 (1)
Stoich.:	ABCD10E11 (1)
Weight, g/mol:	259.056861
ΔH_f, kcal/mol:	-0.94
Dipole, Da:	4.23
IP(EA), eV:	-8.84(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[5-(aminomethyl)-1,2,4-oxadiazol-3-ylidene]-5-(trifluoromethyl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CSC1=C(C(=CC=C1)Br)C2(CC2)O

DOS

IR

Vibrations