2.0 2015-09-08 17:48:24 -0600 2015-09-08 17:48:24 -0600 ECMDB24013 M2MDB006130 (S)-3-Hydroxyisobutyric acid (S)-3-Hydroxyisobutyrate C4H8O3 104.1045 104.047344122 (2S)-3-hydroxy-2-methylpropanoic acid (S)-3-hydroxyisobutyric acid C[C@@H](CO)C(O)=O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 DBXBTMSZEOQQDU-VKHMYHEASA-N logp -0.47 ALOGPS logs 0.74 ALOGPS solubility 5.71e+02 g/l ALOGPS logp -0.26 ChemAxon pka_strongest_acidic 4.37 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2S)-3-hydroxy-2-methylpropanoic acid ChemAxon average_mass 104.1045 ChemAxon mono_mass 104.047344122 ChemAxon smiles C[C@@H](CO)C(O)=O ChemAxon formula C4H8O3 ChemAxon inchi InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 ChemAxon inchikey DBXBTMSZEOQQDU-VKHMYHEASA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 23.62 ChemAxon polarizability 9.98 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2764 Specdb::CMs 37251 Specdb::CMs 149125 Specdb::CMs 1047055 Specdb::CMs 1047057 Specdb::CMs 1047059 Specdb::CMs 1047060 Specdb::CMs 1047062 Specdb::NmrOneD 1037 Specdb::MsMs 42 Specdb::MsMs 43 Specdb::MsMs 44 Specdb::MsMs 178809 Specdb::MsMs 178810 Specdb::MsMs 178811 Specdb::MsMs 181128 Specdb::MsMs 181129 Specdb::MsMs 181130 Specdb::MsMs 2709800 Specdb::MsMs 2709801 Specdb::MsMs 2709802 Specdb::MsMs 2996024 Specdb::MsMs 2996025 Specdb::MsMs 2996026 Specdb::NmrTwoD 930