58999447 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 22 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 7 8 9 10 11 12 13 14 15 15 16 17 17 18 2 3 4 5 6 11 19 12 20 13 21 14 22 11 12 13 14 15 16 17 18 16 23 24 18 25 26 6 6 6 6 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 2 1 1 15 11 23 16 12 24 1 1 17 13 25 18 14 26 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 4.0984 3.1974 4.9994 4.9994 3.1974 4.0984 2 6.1968 6.1968 2 2.9749 5.2219 5.2219 2.9749 3.5984 4.5984 4.5984 3.5984 2.5776 5.6192 5.6192 2.5776 3.3294 4.8674 4.8674 3.3294 0 0.4339 0.4339 -0.4339 -0.4339 -1 1.6313 1.6313 -1.6313 -1.6313 1.4088 1.4088 -1.4088 -1.4088 2.1906 2.1906 -2.1906 -2.1906 0.4494 0.4493 -0.4493 -0.4493 2.7492 2.7492 -2.7492 -2.7492 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703C00000002000000000000000000000000000000000000000408000000000000001A00000800000800808000000800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 maleic acid;oxotitanium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-butenedioic acid;oxotitanium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-but-2-enedioic acid;oxotitanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-but-2-enedioic acid;oxotitanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-but-2-enedioic acid;oxidanylidenetitanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ketotitanium;maleic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C4H4O4.O.Ti/c2*5-3(6)1-2-4(7)8;;/h2*1-2H,(H,5,6)(H,7,8);;/b2*2-1-;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GLGVBCFZXMKPLP-SUXDNRKISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.9647725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H8O9Ti Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.01 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.O=[Ti] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O.O=[Ti] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.9647725 18 0 0 0 2 2 0 0 3 -1