4421 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 17 17 17 11 16 29 16 6 8 9 6 13 7 11 12 14 18 19 10 20 11 16 15 21 15 17 22 23 24 25 26 27 28 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 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 23 24 25 26 27 28 29 5.135 2.5369 3.403 5.135 6.895 6.001 6.001 5.135 4.269 4.269 5.135 6.895 7.801 4.269 7.801 3.403 8.6651 5.3471 5.7456 3.732 6.8878 3.959 3.732 4.579 8.3368 8.3531 9.2009 8.9772 2 2.25 0.75 2.25 -0.75 -0.7847 -0.25 0.75 -1.75 -0.25 0.75 1.25 1.2847 -0.2708 -2.25 0.7708 1.25 -0.7742 -2.3326 -1.6423 -0.56 1.9046 -1.7131 -2.56 -2.7869 1.0829 -1.3099 -1.0862 -0.2384 1.06 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 9 10 12 13 6 9 6 13 7 11 12 10 11 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 378 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 1 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 00000371C07330000000000000000000000000000000000000002C4000000000000000818000001E00000800000C0CC19E0433B893081200A803A6F66C008280292502200998213864D88824FEC89D918461886CA002C8D9E798D9A29E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-7-methyl-4-oxidanylidene-1,8-naphthyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-keto-7-methyl-1,8-naphthyridine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MHWLWQUZZRMNGJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.08479225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.08479225 17 0 0 0 0 0 0 0 1 5