68387714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 10 2 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 9 6 19 4 14 15 5 6 10 5 7 11 8 8 12 13 10 16 17 18 1 1 1 1 1 1 2 1 2 1 1 1 2 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 2.5369 6.001 4.269 5.135 5.135 3.403 4.269 3.403 5.135 4.269 5.672 4.269 2.866 6.001 6.538 5.445 5.672 4.825 2 0.56 -1.44 0.56 -0.94 0.06 0.06 -1.44 -0.94 2.06 1.56 0.37 -2.06 -1.25 -2.06 -1.13 1.5231 2.37 2.5969 0.25 8 8 8 8 8 8 3 3 4 4 6 7 5 6 5 7 8 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 110 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C2622000000000000000000000000000000000000000300000000000000000010000201E0010080000080C81900032C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H9BNO/c1-8-6-4-5(9)2-3-7(6)10/h2-4,10H,9H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OSGQJQHLUCNBCM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.0777191 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H9BNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 133.97 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [B](C)C1=C(C=CC(=C1)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [B](C)C1=C(C=CC(=C1)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.0777191 10 0 0 0 0 0 0 0 1 -1