2.0 2015-09-08 17:48:46 -0600 2015-09-08 17:48:46 -0600 ECMDB24055 M2MDB006172 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 4-(2-Aminophenyl)-2,4-dioxobutanoate C10H9NO4 207.1828 207.053157781 4-(2-aminophenyl)-2,4-dioxobutanoic acid 4-(2-aminophenyl)-2,4-dioxobutanoic acid NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15) CAOVWYZQMPNAFJ-UHFFFAOYSA-N logp 0.91 ALOGPS logs -2.57 ALOGPS solubility 5.62e-01 g/l ALOGPS logp 1 ChemAxon pka_strongest_acidic 1.96 ChemAxon pka_strongest_basic 3.34 ChemAxon iupac 4-(2-aminophenyl)-2,4-dioxobutanoic acid ChemAxon average_mass 207.1828 ChemAxon mono_mass 207.053157781 ChemAxon smiles NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O ChemAxon formula C10H9NO4 ChemAxon inchi InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15) ChemAxon inchikey CAOVWYZQMPNAFJ-UHFFFAOYSA-N ChemAxon polar_surface_area 97.46 ChemAxon refractivity 52.85 ChemAxon polarizability 19.32 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3116 Specdb::CMs 37874 Specdb::CMs 148706 Specdb::CMs 1082976 Specdb::CMs 1082977 Specdb::CMs 1082978 Specdb::CMs 1082979 Specdb::CMs 1082980 Specdb::MsMs 27833 Specdb::MsMs 27834 Specdb::MsMs 27835 Specdb::MsMs 34391 Specdb::MsMs 34392 Specdb::MsMs 34393 Specdb::MsMs 2752516 Specdb::MsMs 2752517 Specdb::MsMs 2752518 Specdb::MsMs 2929548 Specdb::MsMs 2929549 Specdb::MsMs 2929550