2734651 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 18 18 18 6 19 5 19 17 18 17 6 9 10 7 8 29 30 31 26 27 28 23 24 25 20 21 22 12 13 19 14 32 15 33 16 17 16 34 35 36 37 38 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 5.4071 3.7891 2.866 2 4.0981 5.0981 6.0491 5.0981 3.147 4.0981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 2 4.5981 4.7181 4.0981 3.4781 3.3386 2.5574 2.9554 5.7181 5.0981 4.4781 6.2407 6.6388 5.8575 3.1951 6.001 6.001 4.5981 1.69 1.4631 2.31 1.5684 1.5684 -3.0194 -1.5194 2.5194 2.5194 2.8284 3.5194 2.8284 3.5194 -0.0194 -0.5194 -0.5194 -1.5194 -1.5194 -2.0194 -2.0194 -3.5194 0.9806 3.5194 4.1394 3.5194 3.4181 3.02 2.2388 3.5194 4.1394 3.5194 2.2388 3.02 3.4181 -0.2094 -0.2094 -1.8294 -2.6394 -2.9825 -3.8294 -4.0564 8 8 8 8 8 8 11 11 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 337 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E2703800000000000000000000000000000120000000300000000000000000010000281A00000000000C44809802320880000400880220D208000200002400000888010008C809263280351880310024C00108A98788C8208E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid methyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h6-9H,1-5H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 JBJGSVBGUBATNH-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 262.137639 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C14H19BO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 262.10926 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)OC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 44.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 262.137639 19 0 0 0 0 0 0 0 1 1