54677764 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 7 7 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 12 12 12 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 39 13 14 6 13 25 10 14 29 7 12 24 15 16 11 13 14 10 11 17 18 26 27 28 21 30 22 31 19 32 20 33 20 34 35 23 36 23 37 38 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 6 4 7 12 24 3 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 4.666 6.3981 6.3981 7.2641 4.666 8.1301 8.9962 5.5321 3.8 3.8 4.666 8.1301 6.3981 5.5321 9.8622 8.9962 2.9061 2.9061 2 2 10.7282 9.8622 10.7282 7.5932 7.2641 8.7501 8.1301 7.5101 4.666 9.8622 8.4592 2.9132 2.9132 1.4643 1.4643 11.2651 9.8622 11.2651 4.1291 1.655 1.655 -1.345 0.155 -1.345 0.655 0.155 0.155 0.155 -0.845 0.655 1.655 0.655 -0.845 0.655 -0.845 0.6897 -1.3797 0.1758 -0.8658 0.155 -1.345 -0.845 0.965 -0.465 1.655 2.275 1.655 -1.965 1.275 -1.155 1.3096 -1.9996 0.4879 -1.1779 0.465 -1.965 -1.155 1.965 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 8 9 9 9 10 15 16 17 18 19 21 22 10 14 12 15 16 11 14 10 11 17 18 21 22 19 20 20 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 508 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100800000C2CC1980432C082C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0A00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-2-oxo-N-(1-phenylethyl)-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-2-oxo-N-(1-phenylethyl)-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-2-oxo-<I>N</I>-(1-phenylethyl)-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-2-oxo-N-(1-phenylethyl)-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-oxidanyl-2-oxidanylidene-N-(1-phenylethyl)-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-2-keto-N-(1-phenylethyl)-1H-quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O3/c1-11(12-7-3-2-4-8-12)19-17(22)15-16(21)13-9-5-6-10-14(13)20-18(15)23/h2-11H,1H3,(H,19,22)(H2,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KJJFRYZWFLLCMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11609238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC(=O)C2=C(C3=CC=CC=C3NC2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC(=O)C2=C(C3=CC=CC=C3NC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11609238 23 1 0 1 0 0 0 0 1 -1