70629131 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 11 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 13 13 14 16 16 16 12 16 12 15 24 15 17 25 17 9 10 12 11 15 13 18 14 19 14 20 21 17 22 23 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 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 7.7331 4.001 2.269 0.5369 1.403 4.8671 5.7331 3.135 2.269 4.001 2.269 3.135 4.001 3.135 1.403 4.001 4.8671 4.538 1.732 4.538 3.135 3.789 3.3905 0 5.404 3.215 4.12 4.12 2.12 3.62 6.62 5.12 2.62 2.12 2.12 1.12 3.62 1.12 0.62 2.62 5.12 5.62 2.43 0.81 0.81 0 5.7026 5.0123 2.43 6.93 8 8 8 8 8 8 8 8 9 10 11 13 9 10 11 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703820000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802300880000600880220D208020200002400000888014008C809263280351C82710024C0010BB987CBC8A08E80000000001000000000000000200000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8O6.Na/c11-8(12)5-16-10(15)7-4-2-1-3-6(7)9(13)14;/h1-4H,5H2,(H,11,12)(H,13,14); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GPTIBJHNFBQJBF-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.02185725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H8NaO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)O)C(=O)OCC(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)O)C(=O)OCC(=O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.02185725 17 0 0 0 0 0 0 0 2 -1