57350025 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 32 33 34 31 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 3 -1 4 -1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 7 8 9 14 10 11 15 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 26 27 28 29 30 31 32 33 34 5.1535 6.538 2.269 2.269 5.672 1.403 1.403 4.8059 5.672 0.5369 1.403 0.5369 1.403 5.672 1.403 1.403 5.1159 4.269 4.4959 5.052 5.672 6.292 0.8469 0 0.2269 0.783 1.403 2.023 0.8469 0 0.2269 0.783 1.403 2.023 1.0785 5.6985 2.12 6.7769 5.1985 1.62 6.2769 5.6985 4.1985 2.12 0.62 6.7769 5.2769 5.8185 2.24 6.8969 6.2354 6.0085 5.1615 4.1985 3.5785 4.1985 2.6569 2.43 1.5831 0.62 0 0.62 7.3139 7.0869 6.24 5.2769 4.6569 5.2769 -3 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E0703000000000010000000000000000000000000000000000000000000000000000001A00000000000814A080020200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3C3H7O.Ga/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YTAAORKOXQMHDZ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.07464 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H21GaO3-3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.98 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ga] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ga] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.07464 13 0 0 0 0 0 0 0 4 -1