3283315 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 8 7 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 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 15 15 17 17 18 19 20 20 20 16 34 16 6 6 9 13 27 18 8 9 10 21 11 12 22 16 23 14 24 25 13 15 14 26 17 28 18 29 19 20 19 30 31 32 33 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 1 1 1 7 8 9 10 21 3 1 8 7 11 12 22 3 1 9 5 7 16 23 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 3.5298 5.2619 6.1381 4.406 5.2619 5.274 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 7.0321 3.4642 3.4642 4.9328 2.0462 2.8346 2.391 5.7988 1.38 3.8393 6.718 6.7159 7.5654 7.3482 3.5298 -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 1.5652 -2.4763 0.5306 2.093 1.5722 0.0206 -1.5928 0.6402 -1.7863 -1.5902 -1.8479 0.9178 -1.2863 -0.4763 1.869 1.8801 -0.5127 -0.2956 0.5539 -3.5963 3 3 3 8 8 8 8 8 8 7 8 9 11 11 13 15 17 18 10 12 16 13 15 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 459 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 00000371C07338000000000000000000000000000001000000003C4000000000000040B10000001E00140800000D28C1980432C882D04200890224D24B0082000021020028888188648A0A2032C091B1846008649000D8C80798C8F08E80008240000200000001048000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-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 6-methyl-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 6-methyl-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 6-methyl-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 6-methyl-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 6-methyl-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/C14H14N2O4/c1-7-5-8(16(19)20)6-11-9-3-2-4-10(9)13(14(17)18)15-12(7)11/h2-3,5-6,9-10,13,15H,4H2,1H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FQMGHDYQCQVRST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.09535693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC2=C1NC(C3C2C=CC3)C(=O)O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC2=C1NC(C3C2C=CC3)C(=O)O)[N+](=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 2021.05.07 274.09535693 20 3 0 3 0 0 0 0 1 -1