59469338 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 22 22 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 15 -1 16 -1 17 -1 18 -1 19 -1 20 -1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 15 16 17 4 18 19 20 13 33 14 34 13 14 8 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 6 6 6 6 6 6 6 6 1 1 1 1 2 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 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 3.5597 11.9257 4.0597 11.0597 5.5597 9.5597 7.0597 8.0597 6.5597 8.5597 5.5597 9.5597 5.0597 10.0597 3.0597 2.62 3.0596 12.7918 12.2678 11.0597 6.4771 7.1674 8.6423 7.952 7.1423 6.452 7.9771 8.6674 4.9771 5.6674 10.1423 9.4521 4.3696 11.0597 3.0597 3.6797 2.4397 2 2.408 3.2304 2.8476 2.4491 3.3696 13.3287 12.4818 13.1018 12.4798 12.8504 11.6852 10.5228 11.0597 10.5848 2.4332 -2.3969 1.5672 -1.8969 2.4333 -2.763 -0.1649 -0.1649 0.7012 -1.0309 0.7011 -1.0309 1.5672 -1.8969 3.2992 2.0912 1.5672 -1.8969 -3.3366 -2.8969 -0.3769 -0.7754 0.0472 0.4457 0.9132 1.3118 -1.2429 -1.6415 0.4891 0.0906 -0.8188 -0.4203 1.0302 -1.2769 3.9192 3.2992 3.2992 2.0912 2.6738 1.9835 0.9845 1.4595 1.0302 -1.5869 -1.36 -2.4338 -3.9192 -3.1245 -3.5487 -3.2069 -3.5169 -2.4984 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0703800000002000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbanide;octanedioic acid;titanium(3+) IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbanide;octanedioic acid;titanium(3+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbanide;octanedioic acid;titanium(3+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbanide;octanedioic acid;titanium(3+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbanide;octanedioic acid;titanium(3+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbanide;suberic acid;titanium(3+) InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H14O4.6CH3.2Ti/c9-7(10)5-3-1-2-4-6-8(11)12;;;;;;;;/h1-6H2,(H,9,10)(H,11,12);6*1H3;;/q;6*-1;2*+3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCIYWNRNUGKHAV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.125941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H32O4Ti2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].C(CCCC(=O)O)CCC(=O)O.[Ti+3].[Ti+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].C(CCCC(=O)O)CCC(=O)O.[Ti+3].[Ti+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.125941 20 0 0 0 0 0 0 0 9 -1