5920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 18 18 19 19 20 20 21 22 22 15 16 21 14 18 17 34 17 23 35 10 29 30 10 11 24 25 17 26 12 13 16 27 15 28 15 16 19 20 21 31 22 32 23 23 33 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 10 8 9 17 26 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6.001 2.5369 7.7331 4.269 2.5369 4.269 7.7331 2.5369 4.269 3.403 4.269 3.403 5.135 4.269 5.135 3.403 3.403 5.135 6.001 5.135 6.8671 6.001 6.8671 4.481 4.8796 3.403 2.866 5.672 2 2.5369 6.001 4.5981 6.001 2.5369 7.7331 1 1 2 2 -4 -4 4 -2 -2 -2.5 -1 -0.5 -0.5 1 0.5 0.5 -3.5 2.5 2 3.5 2.5 4 3.5 -2.5826 -1.8923 -1.88 -0.81 -0.81 -2.31 -1.38 1.38 3.81 4.62 -4.62 4.62 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 11 12 13 14 14 18 18 19 20 21 22 8 12 13 16 15 15 16 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723800000300000000000000000000000000000000306000000000000000014000001E00300800000C2CC39804300E80400600880220D208000208002020000888818608880E263286B11B827820A4D01108B807D8C8A08E21000000000000004200000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-[3,5-bis(iodanyl)-4-(3-iodanyl-4-oxidanyl-phenoxy)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AUYYCJSJGJYCDS-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.7901 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12I3NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.97 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.7901 23 1 1 0 0 0 0 0 1 -1