59436508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 11 2 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 10 3 11 4 21 22 5 6 7 8 7 12 8 13 14 15 10 11 16 17 18 19 20 1 1 1 1 1 2 1 2 1 1 1 2 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 3.732 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 2 2.866 2.3291 5.135 2.3291 5.135 3.0781 3.4766 1.69 1.4631 2.31 4.269 3.1951 -1.155 2.845 -0.155 1.845 0.345 0.345 1.345 1.345 -2.655 -3.155 -1.655 0.035 0.035 1.655 1.655 -3.2376 -2.5473 -2.6181 -3.465 -3.6919 3.155 3.155 8 8 8 8 8 8 3 3 4 4 5 6 5 6 7 8 7 8 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C2722000000000000000000000000000000000000000300000000000000000010000281E0010000000080C81900032C680400000800024424000820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H11BNO/c1-2-9-11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CHMGYDDQQMEBIO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.0933691 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H11BNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 147.99 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](CC)OC1=CC=C(C=C1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](CC)OC1=CC=C(C=C1)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 148.0933691 11 0 0 0 0 0 0 0 1 -1