pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.51	IUPAC digitized pKa	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O
5.42	IUPAC digitized pKa	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O
5.51000022888184	QSARToolbox	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O