Geometry & MOs

Info

ID:	27327
PubChem CID:	820674
Reduced:	O5H14C16 (1)
Stoich.:	A5B14C16 (1)
Weight, g/mol:	196.019415
ΔH_f, kcal/mol:	-135.1
Dipole, Da:	1.65
IP(EA), eV:	-9.02(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-7-oxo-5,6-dihydro-4H-1-benzothiophene-5-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=O)OCC2=CC(=CC=C2)C(=O)O

DOS

IR

Vibrations