54679651 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 9 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 14 15 15 16 16 18 18 19 19 21 21 21 20 13 32 9 17 21 17 7 9 11 10 22 23 9 12 13 15 16 14 24 17 25 26 14 27 18 28 19 29 20 30 20 31 33 34 35 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 8.0622 4.5981 2.866 2 3.732 4.5981 4.5981 3.732 3.732 5.4641 5.4641 2.866 4.5981 5.4641 6.3301 5.4641 2.866 7.1962 6.3301 7.1962 2 3.9875 4.386 6.001 2.2554 2.654 6.001 6.3301 4.9272 7.7331 6.3301 5.135 2.62 2 1.38 -3.75 2.25 -0.75 2.75 2.75 -0.75 -1.75 0.75 -0.25 -2.25 -0.25 1.25 1.25 0.75 -1.75 -3.25 2.25 -2.25 -3.75 -3.25 3.75 -1.6423 -2.3326 -0.56 1.3577 0.6674 1.06 -1.13 -3.56 -1.94 -4.37 2.56 3.75 4.37 3.75 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 10 10 11 13 15 16 18 19 9 11 9 13 15 16 14 14 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723900000000000000000000000000000000000000304000000000000000010000001F00000800000C04C1980E320883000600880221D658008200002022000888010804C808243280911184200864C6008899073780000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[1-[(4-fluorophenyl)methyl]-4-oxidanyl-2-oxidanylidene-pyridin-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-(4-fluorobenzyl)-4-hydroxy-2-keto-3-pyridyl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14FNO4/c1-21-14(19)8-12-13(18)6-7-17(15(12)20)9-10-2-4-11(16)5-3-10/h2-7,18H,8-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LEDWEUZVDLRLEI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.09068609 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14FNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CC1=C(C=CN(C1=O)CC2=CC=C(C=C2)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CC1=C(C=CN(C1=O)CC2=CC=C(C=C2)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.09068609 21 0 0 0 0 0 0 0 1 -1