2.0 2015-09-08 17:48:35 -0600 2015-09-08 17:48:35 -0600 ECMDB24028 M2MDB006145 Saccharopine C11H20N2O6 276.2863 276.132136382 (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid saccharopine N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 ZDGJAHTZVHVLOT-YUMQZZPRSA-N logp -2.77 ALOGPS logs -1.72 ALOGPS solubility 5.25e+00 g/l ALOGPS logp -5.4 ChemAxon pka_strongest_acidic 1.44 ChemAxon pka_strongest_basic 10.89 ChemAxon iupac (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid ChemAxon average_mass 276.2863 ChemAxon mono_mass 276.132136382 ChemAxon smiles N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O ChemAxon formula C11H20N2O6 ChemAxon inchi InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 ChemAxon inchikey ZDGJAHTZVHVLOT-YUMQZZPRSA-N ChemAxon polar_surface_area 149.95 ChemAxon refractivity 63.95 ChemAxon polarizability 28.14 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 862 Specdb::CMs 863 Specdb::CMs 2336 Specdb::CMs 30609 Specdb::CMs 30610 Specdb::CMs 37399 Specdb::CMs 156617 Specdb::CMs 1056540 Specdb::CMs 1056542 Specdb::CMs 1056543 Specdb::CMs 1056545 Specdb::CMs 1056547 Specdb::CMs 1056549 Specdb::CMs 1056550 Specdb::CMs 1056552 Specdb::CMs 1056554 Specdb::CMs 1056556 Specdb::CMs 1056557 Specdb::CMs 1056559 Specdb::CMs 1056561 Specdb::CMs 1056563 Specdb::CMs 1056565 Specdb::CMs 1056567 Specdb::CMs 1056569 Specdb::CMs 1056570 Specdb::NmrOneD 1310 Specdb::NmrOneD 143270 Specdb::NmrOneD 143271 Specdb::NmrOneD 143272 Specdb::NmrOneD 143273 Specdb::NmrOneD 143274 Specdb::NmrOneD 143275 Specdb::NmrOneD 143276 Specdb::NmrOneD 143277 Specdb::NmrOneD 143278 Specdb::NmrOneD 143279 Specdb::NmrOneD 143280 Specdb::NmrOneD 143281 Specdb::NmrOneD 143282 Specdb::NmrOneD 143283 Specdb::NmrOneD 143284 Specdb::NmrOneD 143285 Specdb::NmrOneD 143286 Specdb::NmrOneD 143287 Specdb::NmrOneD 143288 Specdb::NmrOneD 143289 Specdb::MsMs 6240 Specdb::MsMs 6241 Specdb::MsMs 177951 Specdb::MsMs 177952 Specdb::MsMs 177953 Specdb::MsMs 180264 Specdb::MsMs 180265 Specdb::MsMs 180266 Specdb::MsMs 439167 Specdb::MsMs 448117 Specdb::MsMs 2409556 Specdb::MsMs 2409557 Specdb::MsMs 2409558 Specdb::MsMs 2553592 Specdb::MsMs 2553593 Specdb::MsMs 2553594 Specdb::NmrTwoD 1253