Geometry & MOs

Info

ID:	13950
PubChem CID:	400751
Reduced:	O5H8C10 (1)
Stoich.:	A5B8C10 (1)
Weight, g/mol:	208.037173
ΔH_f, kcal/mol:	-171.4
Dipole, Da:	5.47
IP(EA), eV:	-10.07(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-oxo-2,3-dihydro-1,4-benzodioxepine-8-carboxylic acid

Drug info:

PubChemData

Smile

C1COC(=O)C2=C(O1)C=C(C=C2)C(=O)O

DOS

IR

Vibrations