13891338 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 7 6 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 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 15 16 17 18 18 19 19 20 20 21 23 23 23 13 14 22 23 22 9 10 15 19 16 30 31 9 11 14 13 12 15 12 24 25 16 17 18 17 26 20 27 21 22 21 28 29 32 33 34 2 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 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 4.269 4.269 11.2632 10.403 6.029 8.6671 2.5369 5.135 5.135 6.935 6.029 6.935 4.269 4.269 7.7991 3.403 3.403 7.7953 9.5312 8.6594 9.5273 10.3991 12.1311 6.0218 7.4708 2.866 7.2571 8.657 10.063 2 2.5369 12.4391 12.6693 11.8232 -1.7363 2.2637 -0.7738 0.7296 -0.7709 -0.2638 -0.7363 0.7637 -0.2363 -0.2571 1.2984 0.7846 -0.7363 1.2637 -0.7604 -0.2363 0.7637 -1.7604 -0.7671 -2.2637 -1.7671 -0.2704 -0.2771 1.9184 1.0966 1.0737 -2.0683 -2.8837 -2.0792 -0.4263 -1.3563 -0.8152 0.0308 0.261 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 10 11 15 18 19 20 9 10 15 19 9 11 12 12 18 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B38000000000000000000000000000000000000002C588000000000000081E000001E00100000000C0C819E02328892481400A803A4F24C04828020270220089821B06CD80A66FAC0F5B995318864C001D8E9C799C9E09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-(7-amino-5,8-dioxo-2-quinolyl)pyridine-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(7-amino-5,8-dioxo-2-quinolinyl)-2-pyridinecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-(7-amino-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-(7-amino-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[7-azanyl-5,8-bis(oxidanylidene)quinolin-2-yl]pyridine-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(7-amino-5,8-diketo-2-quinolyl)picolinic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H11N3O4/c1-23-16(22)12-4-2-3-10(18-12)11-6-5-8-13(20)7-9(17)15(21)14(8)19-11/h2-7H,17H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MTOOBTZRKRGALM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.07495584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H11N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.07495584 23 0 0 0 0 0 0 0 1 -1