9557441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 21 13 4 22 7 6 7 8 9 13 12 10 14 11 15 11 16 17 18 19 20 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 4 -1 3 7 5 12 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 2.5369 3.403 6.001 6.001 5.135 4.269 5.135 6.001 4.269 6.001 5.135 4.269 3.403 6.538 3.732 6.538 5.135 4.579 3.732 3.959 2 6.538 -0.905 0.595 2.095 1.095 -0.405 -0.905 0.595 -0.905 -1.905 -1.905 -2.405 1.095 -0.405 -0.595 -2.215 -2.215 -3.025 1.6319 1.405 0.5581 -0.595 2.405 8 8 8 8 8 8 5 5 6 8 9 10 6 8 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 225 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00040800000C08819800320880100200A80320F208000200002400000888013008D80826B280151080710024C00108998788C8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-N-hydroxy-C-methyl-carbonimidoyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1E)-1-hydroxyiminoethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-<I>N</I>-hydroxy-<I>C</I>-methylcarbonimidoyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetohydroximoylbenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H9NO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,13H,1H3,(H,11,12)/b10-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRCAILHWVPAPRE-UXBLZVDNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.058243149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H9NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=NO)C1=CC=CC=C1C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=N\O)/C1=CC=CC=C1C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.058243149 13 0 0 0 1 1 0 0 1 -1