3112185 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 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 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 19 15 31 15 6 6 9 13 26 18 8 9 10 20 11 12 21 15 22 14 23 24 13 16 14 25 17 27 18 28 19 29 19 30 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 1 2 1 1 1 7 8 9 10 20 3 1 8 7 11 12 21 3 1 9 5 7 15 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 5.2619 3.5298 6.1381 4.406 5.2619 5.274 3.5298 3.5298 4.3958 2.5836 4.3958 2.5836 5.2619 2 4.3958 4.3798 6.1719 5.2778 6.1799 3.4642 3.4642 4.9328 2.0462 2.8346 2.391 5.7988 1.38 3.8393 6.7052 6.718 5.2619 -2.9763 -2.9763 3.5963 3.5896 -0.9763 3.093 -0.9763 0.0237 -1.4763 -1.281 0.5237 0.3284 0.0237 -0.4763 -2.4763 1.5652 0.5306 2.093 1.5722 -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 3 3 8 8 8 8 8 8 7 8 9 11 11 13 16 17 18 10 12 15 13 16 17 18 19 19 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 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000000000001000000003C4000000000000040B10000001E00140800000D28C1980430C882D04200890224D24B0082000021020028888188648A0A2032C091B1846008649000D8C80798C8F08E80008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-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-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-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-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-nitro-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-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/C13H12N2O4/c16-13(17)12-9-3-1-2-8(9)10-6-7(15(18)19)4-5-11(10)14-12/h1-2,4-6,8-9,12,14H,3H2,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVGRNYLHBYNHAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.07970687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H12N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC2C1C(NC3=C2C=C(C=C3)[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=C3)[N+](=O)[O-])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.07970687 19 3 0 3 0 0 0 0 1 -1