2.0 2015-09-08 17:48:32 -0600 2015-09-08 17:48:32 -0600 ECMDB24025 M2MDB006142 Thyroxine C15H11I4NO4 776.87 776.686681525 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid levothyroxine N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 XUIIKFGFIJCVMT-LBPRGKRZSA-N logp 1.15 ALOGPS logs -4.94 ALOGPS solubility 8.98e-03 g/l ALOGPS logp 3.73 ChemAxon pka_strongest_acidic 0.27 ChemAxon pka_strongest_basic 9.43 ChemAxon iupac (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid ChemAxon average_mass 776.87 ChemAxon mono_mass 776.686681525 ChemAxon smiles N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O ChemAxon formula C15H11I4NO4 ChemAxon inchi InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 ChemAxon inchikey XUIIKFGFIJCVMT-LBPRGKRZSA-N ChemAxon polar_surface_area 92.78 ChemAxon refractivity 126.79 ChemAxon polarizability 49.4 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 64449 Specdb::CMs 784595 Specdb::CMs 784596 Specdb::CMs 784597 Specdb::CMs 784598 Specdb::CMs 784599 Specdb::CMs 784600 Specdb::NmrOneD 1276 Specdb::MsMs 424 Specdb::MsMs 425 Specdb::MsMs 426 Specdb::MsMs 261528 Specdb::MsMs 261529 Specdb::MsMs 261530 Specdb::MsMs 281460 Specdb::MsMs 281461 Specdb::MsMs 281462 Specdb::MsMs 450455 Specdb::MsMs 2227952 Specdb::MsMs 2233314 Specdb::MsMs 2235621 Specdb::MsMs 2252274 Specdb::MsMs 2254229 Specdb::MsMs 2254288 Specdb::MsMs 2256263 Specdb::MsMs 2256374 Specdb::MsMs 2258225 Specdb::MsMs 2258403 Specdb::MsMs 2260163 Specdb::MsMs 2681946 Specdb::MsMs 2681947 Specdb::MsMs 2681948 Specdb::MsMs 3027075 Specdb::NmrTwoD 1237