71238905 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 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 19 2 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 11 19 12 19 7 32 8 33 7 9 17 8 10 18 13 14 15 20 16 21 13 15 14 16 22 23 24 25 26 27 28 29 30 31 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 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 5.4641 6.3301 3.732 8.0622 2.866 6.3301 3.732 7.1962 2.866 5.4641 4.5981 6.3301 4.5981 7.1962 3.732 5.4641 2 6.3301 5.4641 2.3291 4.9272 5.135 7.7331 3.732 4.9272 2.31 1.4631 1.69 5.7101 6.3301 6.9501 4.269 8.5991 1.095 -0.405 4.095 -3.405 2.595 -3.405 3.095 -2.905 1.595 -2.905 1.595 -1.405 2.595 -1.905 1.095 -1.905 3.095 -4.405 0.095 1.285 -3.215 2.905 -1.595 0.475 -1.595 3.6319 3.405 2.5581 -4.405 -5.025 -4.405 4.405 -3.095 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 11 12 12 7 9 8 10 13 14 15 16 13 15 14 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C2703800000000000000000000000000000000000000306000000000000000014000081A00000800000C0480980032068000020080022042000002000020200008880006088808272282111280700025C01508980780E0240E20000008000800004000001000100000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14BO4/c1-9-3-5-11(7-13(9)16)18-15-19-12-6-4-10(2)14(17)8-12/h3-8,16-17H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZHUYUYFAUOEVIC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.0985141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14BO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](OC1=CC(=C(C=C1)C)O)OC2=CC(=C(C=C2)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](OC1=CC(=C(C=C1)C)O)OC2=CC(=C(C=C2)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.0985141 19 0 0 0 0 0 0 0 1 -1