2140 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 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 13 13 13 17 18 19 19 19 20 20 20 12 14 15 16 29 16 17 18 10 17 21 11 18 22 12 15 12 14 14 15 16 19 20 23 24 25 26 27 28 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 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 2.866 6.3301 4.5981 6.3301 7.1962 3.732 6.3301 2.866 4.5981 3.732 4.5981 3.732 5.4641 5.4641 4.5981 6.3301 2.866 5.4641 2 5.4641 2.3291 4.0611 1.69 1.4631 2.31 6.0841 5.4641 4.8441 6.8671 0.5 0.5 -2.5 -2.5 -1 -3 1.5 -1.5 1.5 -1 0.5 0 -1 -0 -1.5 -1.5 -2.5 2 -3 3 -1.19 1.81 -2.4631 -3.31 -3.5369 3 3.62 3 -2.81 8 8 8 8 8 8 10 10 11 11 13 13 12 15 12 14 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000300000000000000000000000000000000300000000000000000010000001E00300800000C0883980002C882C00200880205D05800820000250000008801004CC8082632C0D4D184710864D401C8D907BCC8208E00000040040000000000008008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamido-2,4,6-triiodo-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamido-2,4,6-triiodobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamido-2,4,6-triiodobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamido-2,4,6-triiodobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamido-2,4,6-tris(iodanyl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-diacetamido-2,4,6-triiodo-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YVPYQUNUQOZFHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.7696 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H9I3N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.91 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.7696 20 0 0 0 0 0 0 0 1 -1