66561746 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 22 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 4 6 -1 7 -1 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2 2 2 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 28 28 28 29 29 30 30 31 31 32 33 33 33 34 34 35 35 36 36 37 10 14 11 15 12 16 13 17 26 27 26 27 12 18 13 19 20 21 16 38 39 17 40 41 42 43 44 45 22 46 23 47 24 48 25 49 24 26 25 27 50 51 29 30 52 31 53 32 54 32 55 56 34 35 57 36 58 37 59 37 60 61 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 6.741 11.9651 1.5169 11.9651 1.5169 7.607 5.875 8.473 5.0089 11.0711 2.4109 11.0711 2.4109 12.8711 0.6109 12.8711 0.6109 10.2051 3.2769 10.2051 3.2769 9.3391 4.1429 9.3391 4.1429 8.473 5.0089 5.932 6.741 6.241 7.55 7.241 7.55 6.741 7.241 5.932 6.241 13.0802 13.482 0 0.4018 13.482 13.0802 0.4018 0 10.2051 3.2769 10.2051 3.2769 8.8021 4.6798 5.3423 6.741 5.8766 8.1397 7.6054 8.1397 6.741 7.6054 5.3423 5.8766 1 0.9653 0.9653 3.0347 3.0347 1.5 1.5 0 0 1.5 1.5 2.5 2.5 1.4792 1.4792 2.5208 2.5208 1 1 3 3 1.5 1.5 2.5 2.5 1 1 7.0946 7.6823 6.1435 7.0946 6.1435 11.7769 12.3647 10.8258 11.7769 10.8258 0.8955 1.5853 1.5853 0.8955 2.4147 3.1045 3.1045 2.4147 0.38 0.38 3.62 3.62 2.81 2.81 7.2862 8.3023 5.6419 7.2862 5.6419 11.9685 12.9847 10.3243 11.9685 10.3243 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 18 19 20 21 22 23 12 18 13 19 20 21 22 23 24 25 24 25 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C00000002000000000000000000000183000000346881000000000000914000001A00000000000C04A09802300E80000400880220D208000208002420000888010688C80D263284351A823922A4C0110AA987CAEC3CCE20000100000040004000020000008000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C9H8O4.2C5H5.Ti/c2*10-9(11)6-1-2-7-8(5-6)13-4-3-12-7;2*1-2-4-5-3-1;/h2*1-2,5H,3-4H2,(H,10,11);2*1-5H;/q;;;;+4/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GEOUGKWHVFMEGI-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.0950584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H24O8Ti+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)C(=O)[O-].C1COC2=C(O1)C=CC(=C2)C(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)C(=O)[O-].C1COC2=C(O1)C=CC(=C2)C(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.0950584 37 0 0 0 0 0 0 0 5 -1