70658734 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 8 8 6 6 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 19 2 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 18 18 18 18 17 35 17 4 5 10 6 8 11 13 7 20 9 15 12 21 12 17 14 22 19 23 24 25 16 26 16 27 28 29 30 31 19 32 33 34 1 1 2 1 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 4.5981 2.866 3.732 3.732 4.5981 2.866 2.866 4.5981 3.732 2.866 5.4641 4.5981 4.5981 2.866 2 3.732 3.732 7.1962 6.3301 2.3291 5.135 2.3291 5.0656 5.8626 5.135 5.135 2.3291 1.69 1.4631 2.31 3.732 6.8862 7.7331 7.5062 4.5981 -2.94 -2.94 1.56 0.56 2.06 0.06 -0.94 0.06 -1.44 2.06 1.56 -0.94 3.06 3.06 -1.44 3.56 -2.44 1.56 2.06 0.37 0.37 1.75 1.085 1.085 -1.25 3.37 3.37 -0.9031 -1.75 -1.9769 4.18 1.0231 1.25 2.0969 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 7 8 9 10 13 14 5 10 6 8 13 7 9 12 12 14 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E2783000000000000000000000000000000000000000306000000000000000014000201A00000800000C00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16BO2/c1-11-9-12(7-8-14(11)16(18)19)15-6-4-3-5-13(15)10-17-2/h3-9H,10H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HZDIDXSOENACHM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.1243349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16BO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [B](C)CC1=CC=CC=C1C2=CC(=C(C=C2)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [B](C)CC1=CC=CC=C1C2=CC(=C(C=C2)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.1243349 19 0 0 0 0 0 0 0 1 -1