7058163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 2 3 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 13 14 13 14 12 12 15 24 8 19 20 21 8 9 16 17 12 18 10 11 14 22 13 23 15 15 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 8 6 7 12 18 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 5.4641 2 6.3301 5.4641 3.732 4.5981 3.732 4.5981 3.732 2.866 4.5981 5.4641 4.5981 2.866 3.732 3.52 3.1215 5.135 4.5981 5.2181 3.9781 2.3291 5.135 3.1951 -1.905 -1.905 1.595 0.095 -2.905 2.595 1.095 1.595 0.095 -0.405 -0.405 1.095 -1.405 -1.405 -1.905 1.6776 0.9873 1.905 3.215 2.595 2.595 -0.095 -0.095 -3.215 6 8 8 8 8 8 8 8 9 9 10 11 13 14 6 10 11 14 13 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000000300000000000000000000000000000000300000000000000000010000001E00300800000C2CC39804300E80400200880220D208000200002020000088818408880A263282911380700024D01108980798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodo-phenyl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-ammonio-3-(4-hydroxy-3,5-diiodophenyl)propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azaniumyl-3-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-ammonio-3-(4-hydroxy-3,5-diiodo-phenyl)propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NYPYHUZRZVSYKL-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.86719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H9I2NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.98 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1I)O)I)CC(C(=O)[O-])[NH3+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)[O-])[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.86719 15 1 1 0 0 0 0 0 1 -1