70488363 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 11 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 7 13 14 30 14 31 12 8 9 12 10 11 10 20 11 21 22 23 14 15 16 24 17 25 18 26 19 27 19 28 29 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 7.404 3.135 4.001 4.8671 2.269 3.135 3.135 2.269 4.001 2.269 4.001 3.135 2.269 4.001 2.269 1.403 1.403 0.5369 0.5369 1.732 4.538 1.732 4.538 4.538 2.8059 1.403 1.403 0 0 4.538 5.404 3.965 2.62 8.12 6.62 7.12 5.62 3.62 5.12 5.12 4.12 4.12 6.62 2.12 7.12 1.12 2.62 0.62 2.12 1.12 5.43 5.43 3.81 3.81 7.43 0.81 3.24 0 2.43 0.81 8.43 6.93 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 13 13 15 16 17 18 8 9 10 11 10 11 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 263 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703820000000000000000000000000000000000000306000000000000000014000001A00000800000C04B09803300E800006008802A05200020208002420000888014608C80C363284351A827920A4C01108A98788CCA0CE20000000000000004000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12O4.Na/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11;/h1-9,14,16-17H; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AQULPXUNBNUFDK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.06332814 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12NaO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(O)O.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.06332814 19 0 0 0 0 0 0 0 2 -1