66722664 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 19 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 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 20 9 13 12 29 10 16 30 21 31 9 10 12 10 11 13 14 17 18 15 22 16 23 16 24 19 25 20 26 21 27 21 28 1 1 1 1 2 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 3.9462 3.5301 1.7817 3.5301 0 7.8602 2.6641 4.3961 2.6641 3.5301 5.2622 1.7702 4.3961 1.7702 0.8641 0.8641 6.1282 5.2622 6.9942 6.1282 6.9942 4.9331 1.7773 0.3284 6.1282 4.7252 7.5312 6.1282 1.2484 0.0024 8.3972 0 3.1783 6.2129 6.1783 3.1541 6.6783 4.6783 4.6783 3.6783 5.1783 5.1783 5.2129 3.6783 3.1436 4.6991 3.6575 4.6783 6.1783 5.1783 6.6783 6.1783 3.3683 2.5236 5.0112 4.0583 6.4883 4.8683 7.2983 6.5291 2.5341 6.3683 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 7 8 8 9 11 11 12 14 15 17 18 19 20 9 13 9 10 12 10 13 14 17 18 15 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703800004000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10O5.K/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; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXRJKMXBOKARAF-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.01652990 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10KO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[K] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.[K] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.01652990 21 0 0 0 0 0 0 0 2 -1