Geometry & MOs

Info

ID:	400111
PubChem CID:	135045573
Reduced:	OS2H8C13 (1)
Stoich.:	AB2C8D13 (1)
Weight, g/mol:	246.089209
ΔH_f, kcal/mol:	36.72
Dipole, Da:	3.56
IP(EA), eV:	-8.97(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-2-methyl-5-[(3E,5E)-2-oxohepta-3,5-dienyl]cyclohexa-2,5-diene-1,4-dione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)C=C(S2)C3=CSC=C3

DOS

IR

Vibrations