59033964 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 22 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 9 -1 1 1 1 2 2 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 2 3 9 5 13 7 7 10 6 8 7 14 15 16 17 18 19 20 11 21 22 12 23 24 25 6 6 6 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 5 2 8 6 7 14 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 3.732 2.866 4.5981 5.4641 2.866 3.732 4.5981 2 3.732 6.3301 7.1962 8.0622 2.3291 3.732 2.31 1.4631 1.69 3.732 4.352 3.112 5.9316 6.7287 7.1962 8.0622 8.5991 -0.5 -0 0 1.5 1 1.5 1 1.5 -1.5 1 1.5 1 -0.31 2.12 2.0369 1.81 0.9631 -2.12 -1.5 -1.5 0.5251 0.5251 2.12 0.38 1.31 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 164 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000002000000000000000000000000000000200000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000808000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 allyl (Z)-3-hydroxybut-2-enoate;carbanide;titanium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(Z)-3-hydroxy-2-butenoic acid prop-2-enyl ester;titanium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;prop-2-enyl (<I>Z</I>)-3-hydroxybut-2-enoate;titanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;prop-2-enyl (Z)-3-hydroxybut-2-enoate;titanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;prop-2-enyl (Z)-3-oxidanylbut-2-enoate;titanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbanide;(Z)-3-hydroxybut-2-enoic acid allyl ester;titanium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H10O3.CH3.Ti/c1-3-4-10-7(9)5-6(2)8;;/h3,5,8H,1,4H2,2H3;1H3;/q;-1;/b6-5-;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PRBIPUAGUAAJCL-XNOMRPDFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.0344099 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H13O3Ti- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].CC(=CC(=O)OCC=C)O.[Ti] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH3-].C/C(=C/C(=O)OCC=C)/O.[Ti] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.0344099 12 0 0 0 1 1 0 0 3 -1