5699 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 10 21 9 15 22 15 6 8 16 7 10 9 11 12 15 12 13 14 17 18 14 19 20 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 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 20 21 22 2.9176 4.666 7.2641 6.3981 4.666 3.8 3.8 5.5321 4.666 2.9061 2.9061 5.5321 2 2 6.3981 4.666 2.9132 6.069 1.4643 1.4643 2.3843 7.801 -1.8592 2.1754 -0.3246 -1.8246 -0.8246 -0.3246 0.6754 -0.3246 1.1754 -0.8593 1.21 0.6754 -0.3454 0.6962 -0.8246 -1.4446 1.83 0.9854 -0.6575 1.0083 -2.1754 -0.6346 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 9 10 11 13 6 8 7 10 9 11 12 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 336 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180723800000000000000000000000000000000000000304000000000000000810000001E00100800000C0C81980030CE82C002008802A4D24800820000252200088801874CC80A263AD295B384718864C011D8D9C79AC8B08E00000100000210000000020000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-4-oxo-1<I>H</I>-quinoline-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-oxidanyl-4-oxidanylidene-1H-quinoline-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-4-keto-1H-quinoline-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FBZONXHGGPHHIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 205.03750770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H7NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 205.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 205.03750770 15 0 0 0 0 0 0 0 1 -1