54684046 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 40 41 42 43 44 8 8 8 7 7 6 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 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 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 19 19 20 20 21 21 22 16 44 14 18 10 14 35 17 18 39 7 8 23 24 9 25 26 10 27 28 11 29 30 31 32 12 33 34 36 37 38 14 16 18 16 17 19 20 21 40 22 41 22 42 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 36 37 38 39 40 41 42 43 44 4.666 6.3981 6.3981 7.2641 4.666 9.8622 10.7282 8.9962 11.5942 8.1301 12.4603 13.3263 5.5321 6.3981 3.8 4.666 3.8 5.5321 2.9061 2.9061 2 2 10.2607 9.4637 10.3297 11.1267 8.5976 9.3947 11.9928 11.1957 8.5287 7.7316 12.0617 12.8588 7.2641 13.6363 13.8632 13.0163 4.666 2.9132 2.9132 1.4643 1.4643 4.1291 1.655 1.655 -1.345 0.155 -1.345 0.655 0.155 0.155 0.655 0.655 0.155 0.655 0.155 0.655 0.155 0.655 -0.845 -0.845 0.6897 -1.3797 0.1758 -0.8658 1.13 1.13 -0.3199 -0.3199 -0.3199 -0.3199 1.13 1.13 1.13 1.13 -0.3199 -0.3199 -0.465 0.1181 0.965 1.1919 -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 13 13 15 15 15 17 19 20 21 17 18 16 18 16 17 19 20 21 22 22 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C082C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-heptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-heptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-heptyl-4-hydroxy-2-oxo-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-heptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-heptyl-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-heptyl-4-hydroxy-2-keto-1H-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22N2O3/c1-2-3-4-5-8-11-18-16(21)14-15(20)12-9-6-7-10-13(12)19-17(14)22/h6-7,9-10H,2-5,8,11H2,1H3,(H,18,21)(H2,19,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBXIUMABIGOYHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCNC(=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 2021.05.07 302.16304257 22 0 0 0 0 0 0 0 1 -1