Geometry & MOs

Info

ID:	227994
PubChem CID:	87563198
Reduced:	BrO4C15H19 (1)
Stoich.:	AB4C15D19 (1)
Weight, g/mol:	259.91428
ΔH_f, kcal/mol:	-176.57
Dipole, Da:	4.06
IP(EA), eV:	-9.96(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-6-bromo-3-oxo-4-(sulfanylmethylidene)cyclohexa-1,5-diene-1-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(CC1=CC=C(C=C1)C(=O)OC(C)C)Br

DOS

IR

Vibrations