6421 1 2 3 4 5 6 7 8 17 17 17 8 8 6 6 1 1 2 3 4 4 5 6 6 6 6 7 8 7 7 1 1 1 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 2 2.366 3.366 4.5981 3.732 2.866 3.732 5.135 -0.817 0.549 -1.183 -0.317 1.183 -0.317 0.183 -0.007 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100403000060000000000000000000000000000000000000000000000000000000000000A020008000000020080800008000002000800009008000000000000000000000001004000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-tris(chloranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YNJBWRMUSHSURL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.904212 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2HCl3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(Cl)(Cl)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(Cl)(Cl)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.904212 7 0 0 0 0 0 0 0 1 -1