54679943 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 16 16 17 17 18 18 19 13 35 14 15 7 14 29 12 15 30 7 8 9 20 21 22 23 24 25 26 27 28 13 14 15 12 13 16 17 18 31 19 32 19 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 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 35 4.666 6.3981 6.3981 7.2641 4.666 8.9962 8.1301 9.8622 8.9962 5.5321 3.8 3.8 4.666 6.3981 5.5321 2.9061 2.9061 2 2 9.5331 8.5287 7.7316 10.1722 10.3991 9.5522 8.3762 8.9962 9.6162 7.2641 4.666 2.9132 2.9132 1.4643 1.4643 4.1291 1.655 1.655 -1.345 0.155 -1.345 0.155 0.655 0.655 -0.845 0.155 0.155 -0.845 0.655 0.655 -0.845 0.6897 -1.3797 0.1758 -0.8658 -0.155 1.13 1.13 0.1181 0.965 1.1919 -0.845 -1.465 -0.845 -0.465 -1.965 1.3096 -1.9996 0.4879 -1.1779 1.965 8 8 8 8 8 8 8 8 8 8 8 5 5 10 10 11 11 11 12 16 17 18 12 15 13 15 12 13 16 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100800000D0CC1980432C082C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-isobutyl-2-oxo-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-(2-methylpropyl)-2-oxo-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-<I>N</I>-(2-methylpropyl)-2-oxo-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-(2-methylpropyl)-2-oxo-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylpropyl)-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-N-isobutyl-2-keto-1H-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16N2O3/c1-8(2)7-15-13(18)11-12(17)9-5-3-4-6-10(9)16-14(11)19/h3-6,8H,7H2,1-2H3,(H,15,18)(H2,16,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XZPBSYBHFMLCKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.11609238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)C1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)C1=C(C2=CC=CC=C2NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.11609238 19 0 0 0 0 0 0 0 1 -1