49843203 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 17 17 18 19 19 20 20 21 11 12 16 9 10 13 7 13 26 18 27 17 21 11 12 13 22 23 14 15 16 24 16 25 18 19 28 20 29 21 30 31 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 17 8 19 18 7 28 1 1 1 3 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 5.4641 2 3.732 3.732 3.732 5.4641 5.4641 5.5211 3.732 4.5981 4.5981 2.866 4.5981 4.5981 2.866 3.732 6.3301 6.3301 7.1391 6.8301 5.8301 4.8101 5.2087 5.135 2.3291 6.001 4.9272 6.8671 7.7288 7.1946 5.4657 -2.0194 -2.0194 -5.0194 -1.0194 0.9806 0.9806 1.9806 4.0684 -2.0194 -0.5194 -2.5194 -2.5194 0.4806 -3.5194 -3.5194 -4.0194 3.4806 2.4806 4.0684 5.0194 5.0194 -1.102 -0.4118 -3.8294 -3.8294 0.6706 2.2906 2.1706 3.8768 5.521 5.521 8 8 8 8 8 8 9 9 11 12 14 15 11 12 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 346.5964 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 344.98386 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 344.98386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C13H10Cl3N3O2 InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C13H10Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-6,18H,7H2,(H,19,20)/b9-6- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 SZYDKEIZVCSYNB-TWGQIWQCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.3 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC(=CNNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)N=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C1=C/C(=C/NNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)/N=C1 IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 N'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 N'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 N'-[(Z)-2-pyrrolylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 N'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 N'-[(Z)-pyrrol-2-ylidenemethyl]-2-[2,4,6-tris(chloranyl)phenoxy]ethanehydrazide Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 5 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 456 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 62.7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C0733000060000000000000000000000000100000000300000000000000000010000001E0218000000080EE19026300682620400A800357754028208002027421AA880540B980E262385331E833820A4D01108A8078040000000200000008008000040000001001000000000000000 21 0 0 0 1 1 0 0 1 7