3136298 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 32 33 34 8 8 8 7 6 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 1 1 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 17 18 19 19 19 14 31 14 18 7 11 26 6 7 8 20 9 10 21 14 22 12 23 24 11 13 12 25 15 27 16 28 17 29 17 18 30 19 32 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 6 7 8 20 3 1 6 5 9 10 21 3 1 7 4 5 14 22 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 32 33 34 5.2619 3.5298 4.406 5.2619 3.5298 3.5298 4.3958 2.5836 4.3958 2.5836 5.2619 2 4.3798 4.3958 6.1719 5.2778 6.1799 5.274 6.1381 3.4642 3.4642 4.9328 2.0462 2.8346 2.391 5.7988 1.38 3.8393 6.7052 6.718 5.2619 6.4501 6.6738 5.826 -2.9763 -2.9763 3.5896 -0.9763 -0.9763 0.0237 -1.4763 -1.281 0.5237 0.3284 0.0237 -0.4763 1.5652 -2.4763 0.5306 2.093 1.5722 3.093 3.5963 -1.5928 0.6402 -1.7863 -1.5902 -1.8479 0.9178 -1.2863 -0.4763 1.869 0.2144 1.8801 -3.5963 3.0606 3.9084 4.132 3 3 3 8 8 8 8 8 8 5 6 7 9 9 11 13 15 16 8 10 14 11 13 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 431 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 00000371C07230000000000000000000000000000001000000003C4000000000000040B10000001E00100800000D2CC1980432C882C002008802A4D248008200002502000888818864C80A2032C095B1846108649000D8C98798C9F09E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-acetyl-3<I>a</I>,4,5,9<I>b</I>-tetrahydro-3<I>H</I>-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-ethanoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H15NO3/c1-8(17)9-5-6-13-12(7-9)10-3-2-4-11(10)14(16-13)15(18)19/h2-3,5-7,10-11,14,16H,4H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAHHEUJIITYGOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10519334 19 3 0 3 0 0 0 0 1 -1