58267180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 5 1 1 1 1 1 1 1 10 2 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 5 10 10 17 4 15 16 6 7 8 9 8 11 9 12 13 14 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.403 2.5369 3.403 3.403 3.403 4.269 2.5369 4.269 2.5369 2.5369 4.8059 2 4.8059 2 3.9399 2.866 2 -1.25 -2.75 2.75 1.75 -0.25 1.25 1.25 0.25 0.25 -1.75 1.56 1.56 -0.06 -0.06 3.06 3.06 -3.06 8 8 8 8 8 8 4 4 5 5 6 7 6 7 8 9 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037182623000000000000000000000000000000000000000300000000000000000010000081E0010080000080C81900030C680400000800024424000820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7BNO2/c8-5-1-3-6(4-2-5)10-7-9/h1-4,9H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PIIHYEIJRZVZKA-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.0569836 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7BNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.94 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [B](O)OC1=CC=C(C=C1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [B](O)OC1=CC=C(C=C1)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.0569836 10 0 0 0 0 0 0 0 1 -1