3845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 8 14 21 14 5 7 15 6 9 8 11 10 14 10 12 17 16 13 18 13 19 20 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 4.666 7.2641 6.3981 4.666 3.8 3.8 5.5321 4.666 2.9061 5.5321 2.9061 2 2 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 7.801 2 -0.5 -2 -1 -0.5 0.5 -0.5 1 -1.0347 0.5 1.0347 -0.5208 0.5208 -1 -1.62 0.81 -1.6546 1.6546 -0.8329 0.8329 -0.81 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 9 11 12 5 7 6 9 8 11 10 10 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 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 2 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 0000037180723000000000000000000000000000000000000000304000000000000000810000001E00100800000C0C81980030C882C002008802A4D248008200002502000888018064C80A243AC095B1843188609000D8D9C71888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxo-1H-quinoline-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxo-1H-quinoline-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 4-oxo-1H-quinoline-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanylidene-1H-quinoline-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-keto-1H-quinoline-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HCZHHEIFKROPDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 189.042593085 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H7NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 189.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 189.042593085 14 0 0 0 0 0 0 0 1 -1