2.0 2015-09-08 17:48:23 -0600 2015-09-08 17:48:23 -0600 ECMDB24011 M2MDB006128 4-Pyridoxic acid 4-Pyridoxate C8H9NO4 183.1614 183.053157781 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid pyridoxic acid CC1=NC=C(CO)C(C(O)=O)=C1O InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) HXACOUQIXZGNBF-UHFFFAOYSA-N logp -0.08 ALOGPS logs -1.32 ALOGPS solubility 8.71e+00 g/l ALOGPS logp -0.75 ChemAxon pka_strongest_acidic 2.55 ChemAxon pka_strongest_basic 4.09 ChemAxon iupac 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid ChemAxon average_mass 183.1614 ChemAxon mono_mass 183.053157781 ChemAxon smiles CC1=NC=C(CO)C(C(O)=O)=C1O ChemAxon formula C8H9NO4 ChemAxon inchi InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) ChemAxon inchikey HXACOUQIXZGNBF-UHFFFAOYSA-N ChemAxon polar_surface_area 90.65 ChemAxon refractivity 44.55 ChemAxon polarizability 17.19 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1679 Specdb::CMs 18018 Specdb::CMs 30952 Specdb::CMs 32212 Specdb::CMs 37246 Specdb::CMs 133066 Specdb::CMs 140800 Specdb::CMs 1046987 Specdb::CMs 1046989 Specdb::CMs 1046991 Specdb::CMs 1046993 Specdb::CMs 1046995 Specdb::CMs 1046997 Specdb::CMs 1046999 Specdb::CMs 1047000 Specdb::CMs 1047002 Specdb::CMs 1047004 Specdb::CMs 1047006 Specdb::CMs 1047008 Specdb::CMs 1047010 Specdb::NmrOneD 1032 Specdb::NmrOneD 166315 Specdb::NmrOneD 166391 Specdb::NmrOneD 166392 Specdb::NmrOneD 166554 Specdb::NmrOneD 166556 Specdb::MsMs 6154 Specdb::MsMs 6155 Specdb::MsMs 6156 Specdb::MsMs 6157 Specdb::MsMs 6158 Specdb::MsMs 6159 Specdb::MsMs 6160 Specdb::MsMs 6161 Specdb::MsMs 305956 Specdb::MsMs 305957 Specdb::MsMs 305958 Specdb::MsMs 349459 Specdb::MsMs 349460 Specdb::MsMs 349461 Specdb::MsMs 438691 Specdb::MsMs 439258 Specdb::MsMs 440067 Specdb::MsMs 446837 Specdb::MsMs 446838 Specdb::MsMs 446839 Specdb::MsMs 446840 Specdb::MsMs 446841 Specdb::MsMs 448196 Specdb::MsMs 448197 Specdb::MsMs 451897 Specdb::NmrTwoD 925