2.0 2015-09-08 17:48:33 -0600 2015-09-08 17:48:33 -0600 ECMDB24026 M2MDB006143 Liothyronine C15H12I3NO4 650.9735 650.790038137 (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid liothyronine N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 AUYYCJSJGJYCDS-LBPRGKRZSA-N logp 0.82 ALOGPS logs -4.52 ALOGPS solubility 1.95e-02 g/l ALOGPS logp 2.8 ChemAxon pka_strongest_acidic 0.3 ChemAxon pka_strongest_basic 9.48 ChemAxon iupac (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid ChemAxon average_mass 650.9735 ChemAxon mono_mass 650.790038137 ChemAxon smiles N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O ChemAxon formula C15H12I3NO4 ChemAxon inchi InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 ChemAxon inchikey AUYYCJSJGJYCDS-LBPRGKRZSA-N ChemAxon polar_surface_area 92.78 ChemAxon refractivity 113.43 ChemAxon polarizability 43.92 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 7084 Specdb::CMs 644585 Specdb::CMs 644586 Specdb::CMs 644587 Specdb::CMs 644588 Specdb::CMs 644589 Specdb::CMs 644590 Specdb::CMs 644591 Specdb::CMs 644592 Specdb::CMs 644593 Specdb::CMs 644594 Specdb::CMs 644595 Specdb::CMs 644596 Specdb::CMs 644597 Specdb::CMs 644598 Specdb::CMs 793811 Specdb::NmrOneD 1301 Specdb::MsMs 460 Specdb::MsMs 461 Specdb::MsMs 462 Specdb::MsMs 3846 Specdb::MsMs 3847 Specdb::MsMs 3848 Specdb::MsMs 3849 Specdb::MsMs 3850 Specdb::MsMs 3851 Specdb::MsMs 3852 Specdb::MsMs 3853 Specdb::MsMs 3854 Specdb::MsMs 3855 Specdb::MsMs 251622 Specdb::MsMs 251623 Specdb::MsMs 251624 Specdb::MsMs 271563 Specdb::MsMs 271564 Specdb::MsMs 271565 Specdb::MsMs 438527 Specdb::MsMs 438528 Specdb::MsMs 438529 Specdb::MsMs 438530 Specdb::MsMs 438531 Specdb::MsMs 447095 Specdb::NmrTwoD 1247