71587019 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 17 17 17 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 13 14 14 14 12 12 12 10 23 10 24 15 25 13 15 11 13 19 12 16 15 17 18 14 20 21 22 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 2.5005 1.1345 1.5005 3.7326 2.8665 0.5369 4.001 1.403 3.135 2.8665 2.269 2.0005 4.001 4.8671 1.403 2.8665 2.6675 1.8705 3.135 4.5571 5.404 5.1771 4.2695 3.4035 0 0 0.366 1.732 0.866 2.366 6.176 7.176 4.676 5.676 1.366 6.176 0.866 6.176 5.676 5.676 0.746 6.651 6.651 5.056 5.1391 5.366 6.213 1.176 2.676 5.866 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623800060000000000000000000000000000000000000000000000000000000000001E02100800000002F18087020802C002000800019018000000000000000000808801000210000000200000000016009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamidoethanoic acid;2,2,2-tris(chloranyl)ethane-1,1-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetamidoacetic acid;2,2,2-trichloroethane-1,1-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H7NO3.C2H3Cl3O2/c1-3(6)5-2-4(7)8;3-2(4,5)1(6)7/h2H2,1H3,(H,5,6)(H,7,8);1,6-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SULCNWZLMZPENK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.962456 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H10Cl3NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NCC(=O)O.C(C(Cl)(Cl)Cl)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NCC(=O)O.C(C(Cl)(Cl)Cl)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.962456 15 0 0 0 0 0 0 0 2 -1