70628595 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 11 11 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 25 18 26 17 18 8 9 11 10 12 13 19 14 20 16 21 15 22 15 17 16 18 23 24 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 2 1 2 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 3.7814 3.7814 0.5369 7.5331 1.403 6.6613 4.001 4.001 3.135 4.895 4.895 3.135 2.269 5.801 2.269 5.801 1.403 6.6651 3.135 4.8878 4.8878 3.135 1.732 6.3368 0 8.0688 0 2.5306 6.5612 7.5887 5.0612 9.0854 6.5612 7.5612 6.0612 8.0959 6.0266 8.0612 6.5612 7.582 7.5612 6.5404 6.0612 8.0854 5.4412 8.7158 5.4066 8.6812 7.8712 6.2283 6.2512 7.9008 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 10 11 12 13 14 8 9 11 10 12 13 14 16 15 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703830000000000000000000000000000000000000306000000000000000C15000001A00000800000C008098003008C0000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H8O4.2Na/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;;/h1-6H,(H,13,14)(H,15,16);; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGPLHMSAFPENIZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.02179730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H8Na2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O.[Na].[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O.[Na].[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.02179730 18 0 0 0 0 0 0 0 3 -1