6885082 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 34 35 36 37 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 16 16 17 18 19 20 22 22 22 8 9 10 22 21 36 21 6 37 20 8 11 12 23 24 10 13 15 17 25 18 26 19 27 15 19 20 28 17 18 21 29 30 31 32 33 34 35 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 6 -1 5 20 14 32 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 34 35 36 37 4.5981 2.866 6.3301 4.5981 5.4641 5.4641 5.4641 5.4641 4.5981 3.732 4.5981 6.3301 5.4641 4.5981 3.732 5.4641 4.5981 6.3301 5.4641 4.5981 5.4641 2 5.6762 6.0747 4.0611 6.8671 6.001 3.1951 4.0611 6.8671 6.001 4.0611 1.69 1.4631 2.31 6.3301 6.001 0.095 -0.905 5.095 5.095 -5.405 -4.405 1.595 0.595 -0.905 -1.405 2.095 2.095 -1.405 -2.905 -2.405 3.595 3.095 3.095 -2.405 -3.905 4.595 -1.405 0.0124 0.7027 1.785 1.785 -1.095 -2.715 3.405 3.405 -2.715 -4.215 -0.8681 -1.715 -1.9419 5.715 -5.715 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 11 12 13 14 14 16 16 11 12 10 13 15 17 18 19 15 19 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3800000000000000000000000000000000000000306000000000000000014000001E00040800000C04E19806320E80100600A80230F308000208002420000888012688D80D26B284351A827922A4C0110AB98788C8308E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(E)-hydroxyiminomethyl]-2-methoxy-phenoxy]methyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(<I>E</I>)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]methyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(E)-hydroxyiminomethyl]-2-methoxy-phenoxy]methyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[(E)-hydroximinomethyl]-2-methoxy-phenoxy]methyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15NO5/c1-21-15-8-12(9-17-20)4-7-14(15)22-10-11-2-5-13(6-3-11)16(18)19/h2-9,20H,10H2,1H3,(H,18,19)/b17-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VUMURMIANPQZCK-RQZCQDPDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.09502258 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)/C=N/O)OCC2=CC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.09502258 22 0 0 0 1 1 0 0 1 -1