58014055 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 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 4 4 5 6 8 9 9 9 10 11 12 12 13 13 14 14 16 17 17 19 20 11 15 16 5 6 7 17 10 19 18 10 11 12 16 13 14 21 15 22 15 23 24 18 25 20 26 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 3 1 4 5 6 7 17 3 1 10 5 9 16 3 24 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 2 3.732 2.866 4.5981 4.5981 4.5981 3.5981 6.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 5.5981 6.0981 5.4641 6.3301 5.135 2.3291 5.135 2.3291 5.9081 6.8671 -0.905 -3.905 1.595 1.595 0.595 2.595 1.595 -0.1371 -0.905 0.095 -1.405 -1.405 -2.405 -2.405 -2.905 0.595 1.595 0.729 3.095 3.595 -1.095 -2.715 -2.715 0.285 2.1319 3.905 3 8 8 8 8 8 8 4 9 9 11 12 13 14 17 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 0 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180703802060000000000000000000000000000000000300000000000000000010000001A0A000020000C07889860300080000110C84A20520080020000200500088800000A8808262281131080300024C00108880780C0200E04000000008100000800000001020000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H6Cl3O4P/c1-2-18-20(17,6-5-16)19-12(8-13)10-4-3-9(14)7-11(10)15/h1,3-4,6-8H/b12-8- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RODIEEHNVYCLRI-WQLSENKSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.906929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H6Cl3O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C#COP(=O)(C=C=O)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C#COP(=O)(C=C=O)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.906929 20 1 0 1 1 1 0 0 1 -1