13891346 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 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 15 15 16 17 18 19 19 20 21 21 22 16 17 23 34 23 8 11 14 30 31 18 32 33 9 12 14 15 11 13 17 16 13 24 25 21 19 26 18 20 20 22 23 27 22 28 29 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 6.9273 2.5369 6.935 7.7991 5.135 5.135 6.935 6.029 7.7953 8.6671 4.269 4.269 3.403 9.5312 3.403 8.6594 9.5273 10.3991 7.4708 6.0218 8.6694 2.866 8.657 10.063 6.9249 6.3916 2 2.5369 11.8013 -1.4296 2.5704 -0.4671 1.0362 -0.4643 -1.9504 -0.4296 0.0496 -0.4538 1.0704 0.0704 1.0912 1.6051 -1.4537 0.0429 -0.4296 1.5704 0.0704 -0.4604 1.0704 -1.9571 -1.4604 0.0362 1.4033 2.225 0.6629 1.3804 -2.5771 -1.7725 -2.5704 -1.6383 -0.1196 -1.0496 -0.1592 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 9 9 10 10 12 14 15 19 21 8 11 12 14 15 11 13 13 21 19 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 574 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B38000000000000000000000000000000000000003C408000000000000081C000001E00100800000C0C819E0030C892481200A803A4F24C00828020270220089821B06CD80826FAC0D5B184718864D001C8D9C799D9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-amino-3-(7-amino-5,8-dioxo-2-quinolyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-amino-3-(7-amino-5,8-dioxo-2-quinolinyl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-amino-3-(7-amino-5,8-dioxoquinolin-2-yl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-amino-3-(7-amino-5,8-dioxoquinolin-2-yl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-azanyl-3-[7-azanyl-5,8-bis(oxidanylidene)quinolin-2-yl]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-amino-3-(7-amino-5,8-diketo-2-quinolyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H11N3O4/c17-10-3-1-7(16(22)23)5-9(10)12-4-2-8-13(20)6-11(18)15(21)14(8)19-12/h1-6H,17-18H2,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GGDULZQCVGNUHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 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 C1=CC(=C(C=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 136 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