54692859 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 35 36 37 38 39 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 16 16 17 18 19 19 19 20 21 21 21 14 35 15 36 12 20 7 8 12 17 20 34 9 22 23 10 13 11 24 25 14 16 19 26 27 15 17 28 15 18 29 18 30 31 32 33 21 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 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 35 36 37 38 39 7.2622 8.9942 8.9942 2.8602 7.2622 3.732 7.2622 6.3961 8.1282 6.3961 8.1282 8.1282 5.5022 7.2622 8.1282 5.5022 4.5961 4.5961 8.9942 2.8641 2 6.6516 7.0501 8.7388 8.3402 7.5176 7.9161 5.5094 5.5094 4.0604 8.6842 9.5312 9.3042 3.7344 7.7991 9.5312 1.6879 1.4643 2.3121 2.845 1.845 -0.155 1.3175 -0.155 -0.1792 -1.155 0.345 -1.655 1.345 -2.655 0.345 -0.1897 1.845 1.345 1.8797 0.3242 1.3658 -3.155 0.3175 -0.1858 -1.0473 -1.7376 -1.7627 -1.0724 -2.5473 -3.2376 -0.8096 2.4996 1.6779 -3.6919 -3.465 -2.6181 -0.7991 3.155 1.535 0.3499 -0.4979 -0.7216 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 10 10 12 13 14 16 17 8 12 10 13 14 16 15 17 15 18 18 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C083C00200880225525002820000212200088800486CC80A2622C0D1D184700866D601D8D90790D0230E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(1-butyl-3,4-dihydroxy-2-oxo-7-quinolyl)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(1-butyl-3,4-dihydroxy-2-oxo-7-quinolinyl)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(1-butyl-3,4-dihydroxy-2-oxoquinolin-7-yl)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(1-butyl-3,4-dihydroxy-2-oxoquinolin-7-yl)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-butyl-3,4-bis(oxidanyl)-2-oxidanylidene-quinolin-7-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(1-butyl-3,4-dihydroxy-2-keto-7-quinolyl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18N2O4/c1-3-4-7-17-12-8-10(16-9(2)18)5-6-11(12)13(19)14(20)15(17)21/h5-6,8,19-20H,3-4,7H2,1-2H3,(H,16,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HIVLZQBDFYCKMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C2=C(C=CC(=C2)NC(=O)C)C(=C(C1=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C2=C(C=CC(=C2)NC(=O)C)C(=C(C1=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.12665706 21 0 0 0 0 0 0 0 1 -1