3374 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 9 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 16 19 31 19 6 9 13 7 12 20 8 21 22 10 23 24 10 11 14 16 17 25 26 27 15 28 18 29 16 19 18 30 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 6 5 7 12 20 3 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 2 2.92 5.518 3.786 5.518 6.3775 6.3909 5.5452 4.652 4.6681 3.786 7.2398 5.518 3.77 4.652 3.786 2.876 2.868 4.652 6.3748 6.6156 6.9995 5.163 5.9577 7.5538 7.7744 6.9258 6.055 3.7724 2.3427 5.518 -2.8205 0.7246 2.2246 2.2246 -0.7754 -1.2701 -2.2618 -2.7796 -1.2754 -2.3169 -0.7754 -0.7637 0.2246 -2.8446 0.7246 0.2246 -1.2822 -2.3238 1.7246 -0.6501 -2.8396 -2.1433 -3.2679 -3.2424 -1.2984 -0.4498 -0.2291 0.5346 -3.4646 -0.966 2.8446 8 8 3 8 8 8 8 8 8 8 8 8 5 5 6 9 9 10 11 11 13 14 15 17 9 13 12 10 11 14 16 17 15 18 16 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 462 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07231000000000000000000000000000000000000003C4080000000000000B10000001F00000800000C2CC1980C32C8830002008802A4D648008200002500000088010844C808243EC8959184618864A000C8D9C798D9E39E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-fluoro-4-keto-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DPSPPJIUMHPXMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.08012141 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12FNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.08012141 19 1 0 1 0 0 0 0 1 -1