1.0 2019-10-15 19:51:31 UTC 2019-10-15 19:51:31 UTC FDB093601 2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate C8H7NO7S 261.2 260.994322743 (4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid (4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid ON1C(=O)C(OS(O)(=O)=O)OC2=CC=CC=C12 InChI=1S/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14) GNPNIYVSUDXFAF-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Benzoxazinones Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Aromatic heteropolycyclic compounds Alkyl sulfates Azacyclic compounds Benzenoids Benzomorpholines Carbonyl compounds Hydrocarbon derivatives Hydroxamic acids Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Sulfuric acid monoesters Alkyl sulfate Aromatic heteropolycyclic compound Azacycle Benzenoid Benzomorpholine Benzoxazinone Carbonyl group Carboxylic acid derivative Hydrocarbon derivative Hydroxamic acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.89 ALOGPS logs -1.71 ALOGPS solubility 5.11e+00 g/l ALOGPS logp 0.16 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -5.1 ChemAxon iupac (4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid ChemAxon average_mass 261.2 ChemAxon mono_mass 260.994322743 ChemAxon smiles ON1C(=O)C(OS(O)(=O)=O)OC2=CC=CC=C12 ChemAxon formula C8H7NO7S ChemAxon inchi InChI=1S/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14) ChemAxon inchikey GNPNIYVSUDXFAF-UHFFFAOYSA-N ChemAxon polar_surface_area 113.37 ChemAxon refractivity 52 ChemAxon polarizability 21.49 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 137424 Specdb::CMs 145158 Specdb::NmrOneD 73452 Specdb::NmrOneD 73453 Specdb::NmrOneD 73454 Specdb::NmrOneD 73455 Specdb::NmrOneD 73456 Specdb::NmrOneD 73457 Specdb::NmrOneD 73458 Specdb::NmrOneD 73459 Specdb::NmrOneD 73460 Specdb::NmrOneD 73461 Specdb::NmrOneD 73462 Specdb::NmrOneD 73463 Specdb::NmrOneD 73464 Specdb::NmrOneD 73465 Specdb::NmrOneD 73466 Specdb::NmrOneD 73467 Specdb::NmrOneD 73468 Specdb::NmrOneD 73469 Specdb::NmrOneD 73470 Specdb::NmrOneD 73471 Specdb::MsMs 3056906 Specdb::MsMs 3056907 Specdb::MsMs 3056908 Specdb::MsMs 3113054 Specdb::MsMs 3113055 Specdb::MsMs 3113056 FOBI:030735