2.0 2015-09-08 17:48:41 -0600 2015-09-08 17:48:41 -0600 ECMDB24043 M2MDB006160 3-Hydroxysuberic acid 3-Hydroxysuberate C8H14O5 190.1938 190.084123558 3-hydroxyoctanedioic acid 3-hydroxysuberic acid OC(CCCCC(O)=O)CC(O)=O InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13) ARJZZFJXSNJKGR-UHFFFAOYSA-N logp -0.17 ALOGPS logs -0.99 ALOGPS solubility 1.95e+01 g/l ALOGPS logp 0.15 ChemAxon pka_strongest_acidic 3.94 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3-hydroxyoctanedioic acid ChemAxon average_mass 190.1938 ChemAxon mono_mass 190.084123558 ChemAxon smiles OC(CCCCC(O)=O)CC(O)=O ChemAxon formula C8H14O5 ChemAxon inchi InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13) ChemAxon inchikey ARJZZFJXSNJKGR-UHFFFAOYSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 43.46 ChemAxon polarizability 19.14 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20427 Specdb::CMs 37432 Specdb::CMs 164824 Specdb::CMs 1058466 Specdb::CMs 1058468 Specdb::CMs 1058470 Specdb::CMs 1058472 Specdb::CMs 1058473 Specdb::CMs 1058475 Specdb::CMs 1058477 Specdb::CMs 1058479 Specdb::CMs 1058480 Specdb::CMs 1058482 Specdb::CMs 1058484 Specdb::CMs 1058486 Specdb::CMs 1058488 Specdb::NmrOneD 1331 Specdb::NmrOneD 143490 Specdb::NmrOneD 143491 Specdb::NmrOneD 143492 Specdb::NmrOneD 143493 Specdb::NmrOneD 143494 Specdb::NmrOneD 143495 Specdb::NmrOneD 143496 Specdb::NmrOneD 143497 Specdb::NmrOneD 143498 Specdb::NmrOneD 143499 Specdb::NmrOneD 143500 Specdb::NmrOneD 143501 Specdb::NmrOneD 143502 Specdb::NmrOneD 143503 Specdb::NmrOneD 143504 Specdb::NmrOneD 143505 Specdb::NmrOneD 143506 Specdb::NmrOneD 143507 Specdb::NmrOneD 143508 Specdb::NmrOneD 143509 Specdb::MsMs 537 Specdb::MsMs 538 Specdb::MsMs 539 Specdb::MsMs 311479 Specdb::MsMs 311480 Specdb::MsMs 311481 Specdb::MsMs 356491 Specdb::MsMs 356492 Specdb::MsMs 356493 Specdb::MsMs 2233791 Specdb::MsMs 2235133 Specdb::MsMs 3038537 Specdb::MsMs 3038538 Specdb::MsMs 3038539 Specdb::MsMs 3101489 Specdb::MsMs 3101490 Specdb::MsMs 3101491 Specdb::NmrTwoD 1274