3453217 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 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 2 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 19 20 21 20 18 31 19 32 18 8 8 11 15 28 17 10 11 12 22 13 14 23 18 24 16 25 26 15 17 16 27 19 29 20 21 21 30 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 9 10 11 12 22 3 1 10 9 13 14 23 3 1 11 7 9 18 24 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 5.274 3.5298 7.0321 5.2619 3.4965 2.6479 5.2619 3.508 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 3.4642 3.4642 4.9328 2.0462 2.8346 2.391 5.7988 1.38 6.718 3.5298 7.5726 3.3446 -2.7246 0.2722 -2.7246 3.3068 1.7968 -0.7246 2.3068 -0.7246 0.2754 -1.2246 -1.0294 0.7754 0.5801 0.2754 -0.2246 1.8169 -2.2246 0.7822 2.3446 1.8238 -1.3412 0.8919 -1.5346 -1.3386 -1.5963 1.1694 -1.0346 -0.2246 2.1317 -3.3446 0.576 3 3 3 8 8 8 8 8 8 9 10 11 13 13 15 17 19 20 12 14 18 15 17 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000400000000000000000000000001000000003C4000000000000040B10000001E02140800000D2EC1982430CE82D04200890224D24B008200002125002888818F4E8A0A2632D3D3F384700864D011D8D807B8C8F08E80404121040210100080824208042020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-chloro-6-hydroxy-9-nitro-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-chloro-6-hydroxy-9-nitro-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-chloro-6-hydroxy-9-nitro-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-chloro-6-hydroxy-9-nitro-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-chloranyl-9-nitro-6-oxidanyl-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-chloro-6-hydroxy-9-nitro-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/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WGUAPOVFDKLQGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0356491 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H11ClN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.0356491 21 3 0 3 0 0 0 0 1 -1