2.0 2015-09-08 17:48:23 -0600 2015-09-08 17:48:23 -0600 ECMDB24012 M2MDB006129 Iodotyrosine C9H10INO3 307.0851 306.970536611 (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid iodotyrosine N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 UQTZMGFTRHFAAM-ZETCQYMHSA-N logp -1.51 ALOGPS logs -2.52 ALOGPS solubility 9.37e-01 g/l ALOGPS logp -0.56 ChemAxon pka_strongest_acidic 0.99 ChemAxon pka_strongest_basic 9.5 ChemAxon iupac (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid ChemAxon average_mass 307.0851 ChemAxon mono_mass 306.970536611 ChemAxon smiles N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O ChemAxon formula C9H10INO3 ChemAxon inchi InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 ChemAxon inchikey UQTZMGFTRHFAAM-ZETCQYMHSA-N ChemAxon polar_surface_area 83.55 ChemAxon refractivity 60.46 ChemAxon polarizability 23.54 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1887 Specdb::CMs 1890 Specdb::CMs 9065 Specdb::CMs 30956 Specdb::CMs 30957 Specdb::CMs 37249 Specdb::CMs 158153 Specdb::CMs 1047026 Specdb::CMs 1047028 Specdb::CMs 1047030 Specdb::CMs 1047031 Specdb::CMs 1047033 Specdb::CMs 1047035 Specdb::CMs 1047036 Specdb::CMs 1047038 Specdb::CMs 1047040 Specdb::CMs 1047042 Specdb::CMs 1047044 Specdb::CMs 1047046 Specdb::CMs 1047048 Specdb::NmrOneD 1035 Specdb::NmrOneD 141910 Specdb::NmrOneD 141911 Specdb::NmrOneD 141912 Specdb::NmrOneD 141913 Specdb::NmrOneD 141914 Specdb::NmrOneD 141915 Specdb::NmrOneD 141916 Specdb::NmrOneD 141917 Specdb::NmrOneD 141918 Specdb::NmrOneD 141919 Specdb::NmrOneD 141920 Specdb::NmrOneD 141921 Specdb::NmrOneD 141922 Specdb::NmrOneD 141923 Specdb::NmrOneD 141924 Specdb::NmrOneD 141925 Specdb::NmrOneD 141926 Specdb::NmrOneD 141927 Specdb::NmrOneD 141928 Specdb::NmrOneD 141929 Specdb::MsMs 36 Specdb::MsMs 37 Specdb::MsMs 38 Specdb::MsMs 2566 Specdb::MsMs 2567 Specdb::MsMs 2568 Specdb::MsMs 2569 Specdb::MsMs 2570 Specdb::MsMs 2571 Specdb::MsMs 2572 Specdb::MsMs 2573 Specdb::MsMs 2574 Specdb::MsMs 2575 Specdb::MsMs 2576 Specdb::MsMs 2577 Specdb::MsMs 2578 Specdb::MsMs 2579 Specdb::MsMs 2580 Specdb::MsMs 2581 Specdb::MsMs 2582 Specdb::MsMs 2583 Specdb::MsMs 263550 Specdb::MsMs 263551 Specdb::MsMs 263552 Specdb::MsMs 283479 Specdb::NmrTwoD 928