57034582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 6 11 11 18 11 19 5 16 17 9 10 7 8 9 12 10 13 14 15 1 1 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 18 19 2.866 3.732 4.5981 2.866 2.866 2.866 2 3.732 2 3.732 3.732 1.4631 4.269 1.4631 4.269 2.3291 3.403 4.269 5.135 1.25 2.75 1.25 -2.75 -1.75 0.25 -0.25 -0.25 -1.25 -1.25 1.75 0.06 0.06 -1.56 -1.56 -3.06 -3.06 3.06 1.56 8 8 8 8 8 8 5 5 6 6 7 8 9 10 7 8 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C2623000000000000000000000000000000000000000300000000000000000010000081E0010080000080C81900030C680400000800024424000820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenoxy)boronic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenoxy)boronic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenoxy)boronic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenoxy)boronic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-azanylphenoxy)boronic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenoxy)boronic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8BNO3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,9-10H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZPKSAIWDCQVXSQ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.0597233 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H8BNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.95 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B(O)(O)OC1=CC=C(C=C1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B(O)(O)OC1=CC=C(C=C1)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 153.0597233 11 0 0 0 0 0 0 0 1 -1