66723084 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 35 36 37 19 8 8 8 8 8 8 8 6 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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 13 13 14 15 16 16 17 17 19 19 20 20 21 21 22 22 11 15 14 31 12 18 32 23 33 34 35 36 37 11 12 14 12 13 15 16 19 20 17 24 18 25 18 26 21 27 22 28 23 29 23 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 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 35 36 37 0 6.0538 4.3054 6.0538 2.5236 10.3839 6.7222 6.7222 5.1878 6.9198 5.1878 6.0538 7.7858 4.2938 6.9198 4.2938 3.3878 3.3878 7.7858 8.6519 8.6519 9.5179 9.5179 7.4567 4.301 2.852 7.2489 8.6519 8.6519 10.0548 3.7721 2.526 10.9208 7.2592 6.1853 7.2592 6.1853 4.6586 0.6546 3.6892 3.6546 0.6305 4.1546 6.7935 9.3172 2.1546 2.1546 1.1546 2.6546 2.6546 2.6893 1.1546 0.62 2.1754 1.1338 3.6546 2.1546 4.1546 2.6546 3.6546 0.8446 0 2.4875 3.9646 1.5346 4.7746 2.3446 4.0054 0.0105 3.8446 7.1035 7.1035 9.6272 9.6272 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 9 10 10 11 13 13 14 16 17 19 20 21 22 11 15 11 12 14 12 15 16 19 20 17 18 18 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800004000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H10O5.K.2H2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;;;/h1-7,16-18H;;2*1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JXHPSPYRCVYKKS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.03765927 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14KO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.O.O.[K] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.O.O.[K] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.03765927 23 0 0 0 0 0 0 0 4 -1