2.0 2015-09-08 17:49:09 -0600 2015-09-08 17:49:09 -0600 ECMDB24083 M2MDB006200 3,5-Diiodo-L-tyrosine C9H9I2NO3 432.9816 432.867179999 (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid 3,5-diiodotyrosine [H][C@](N)(CC1=CC(I)=C(O)C(I)=C1)C(O)=O InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 NYPYHUZRZVSYKL-ZETCQYMHSA-N logp -0.70 ALOGPS logs -2.92 ALOGPS solubility 5.19e-01 g/l ALOGPS logp 0.37 ChemAxon pka_strongest_acidic 0.48 ChemAxon pka_strongest_basic 9.45 ChemAxon iupac (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid ChemAxon average_mass 432.9816 ChemAxon mono_mass 432.867179999 ChemAxon smiles [H][C@](N)(CC1=CC(I)=C(O)C(I)=C1)C(O)=O ChemAxon formula C9H9I2NO3 ChemAxon inchi InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 ChemAxon inchikey NYPYHUZRZVSYKL-ZETCQYMHSA-N ChemAxon polar_surface_area 83.55 ChemAxon refractivity 73.82 ChemAxon polarizability 29.1 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2038 Specdb::CMs 8470 Specdb::CMs 31465 Specdb::CMs 38612 Specdb::CMs 172762 Specdb::NmrOneD 1974 Specdb::NmrOneD 10602 Specdb::NmrOneD 10603 Specdb::NmrOneD 10604 Specdb::NmrOneD 10605 Specdb::NmrOneD 10606 Specdb::NmrOneD 10607 Specdb::NmrOneD 10608 Specdb::NmrOneD 10609 Specdb::NmrOneD 10610 Specdb::NmrOneD 10611 Specdb::NmrOneD 10612 Specdb::NmrOneD 10613 Specdb::NmrOneD 10614 Specdb::NmrOneD 10615 Specdb::NmrOneD 10616 Specdb::NmrOneD 10617 Specdb::NmrOneD 10618 Specdb::NmrOneD 10619 Specdb::NmrOneD 10620 Specdb::NmrOneD 10621 Specdb::MsMs 6395 Specdb::MsMs 6396 Specdb::MsMs 6397 Specdb::MsMs 6398 Specdb::MsMs 6399 Specdb::MsMs 6400 Specdb::MsMs 6401 Specdb::MsMs 6402 Specdb::MsMs 6403 Specdb::MsMs 6404 Specdb::MsMs 259881 Specdb::MsMs 259882 Specdb::MsMs 259883 Specdb::MsMs 279819 Specdb::MsMs 279820 Specdb::MsMs 279821 Specdb::MsMs 374971 Specdb::MsMs 437554 Specdb::MsMs 437555 Specdb::MsMs 437556 Specdb::MsMs 437557 Specdb::MsMs 437558 Specdb::MsMs 446014 Specdb::MsMs 446015 Specdb::MsMs 446016 Specdb::NmrTwoD 1909