70565 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 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 14 15 16 18 18 18 14 15 13 28 13 17 29 16 9 16 22 9 10 19 20 13 21 11 12 15 23 14 24 17 17 18 25 26 27 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 9 7 8 13 21 3 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 5.4641 2 6.3301 5.4641 3.732 6.3301 4.5981 3.732 4.5981 3.732 2.866 4.5981 5.4641 4.5981 2.866 5.4641 3.732 5.4641 3.52 3.1215 5.135 4.0611 2.3291 5.135 6.0841 5.4641 4.8441 6.8671 3.1951 -2.345 -2.345 1.155 -0.345 -3.345 2.155 2.155 0.655 1.155 -0.345 -0.845 -0.845 0.655 -1.845 -1.845 2.655 -2.345 3.655 1.2376 0.5473 1.465 2.465 -0.535 -0.535 3.655 4.275 3.655 0.845 -3.655 3 8 8 8 8 8 8 9 10 10 11 12 14 15 8 11 12 15 14 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0723800000300000000000000000000000000000000300000000000000000010000001E00300800000C2CC39804320E82C00200880221D218000200002020000088818C08880A263282913384700024D61198980798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propionic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 CDXURJOCZAIXFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 474.877754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H11I2NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 475.01828 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)NC(CC1=CC(=C(C(=C1)I)O)I)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)NC(CC1=CC(=C(C(=C1)I)O)I)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 86.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 474.877754 18 1 0 1 0 0 0 0 1 4