56642938 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 9 8 8 8 8 7 7 6 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 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 19 21 21 22 22 24 24 25 25 26 23 9 20 19 26 18 20 7 18 36 15 10 11 15 10 12 27 14 28 14 29 16 17 18 30 31 21 32 22 33 20 24 23 34 23 35 25 37 26 38 39 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 7 -1 6 15 8 31 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 7.9128 4.4487 3.4782 8.7788 5.3147 7.0468 7.0468 6.1808 5.3147 5.3147 7.0468 6.1808 7.9128 7.0468 6.1808 7.0468 8.7788 7.9128 3.5827 4.4487 7.0468 8.7788 7.9128 2.6691 2 2.5 4.7778 7.5837 6.1808 7.5837 5.6438 6.5098 9.3158 6.5098 9.3158 6.5098 2.5402 1.3834 2.2478 5.8512 -3.1488 -5.6433 1.3512 -4.6488 1.3512 0.3512 -1.1488 -2.6488 -1.6488 -1.6488 -3.1488 2.8512 -2.6488 -0.1488 3.3512 3.3512 1.8512 -4.6488 -4.1488 4.3512 4.3512 4.8512 -4.242 -4.9852 -5.8512 -1.3388 -1.3388 -3.7688 -2.9588 0.1612 3.0412 3.0412 4.6612 4.6612 1.6612 -3.6356 -4.9204 -6.4176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 11 12 13 13 16 17 19 21 22 24 25 19 26 10 11 10 12 14 14 16 17 21 22 24 23 23 25 26 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B390000000000000000000000000000012000000030600000000000000001D000001F00180000000C04E1980E300E80620440A802B9F398029208002420001A8801660CD80D26B284B51F823B20E4C8110AA98798EE188E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[(E)-[(4-fluorobenzoyl)hydrazono]methyl]phenyl] furan-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-furancarboxylic acid [3-[(E)-[[(4-fluorophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[(<I>E</I>)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[(E)-[(4-fluorophenyl)carbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan-2-carboxylic acid [3-[(E)-[(4-fluorobenzoyl)hydrazono]methyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13FN2O4/c20-15-8-6-14(7-9-15)18(23)22-21-12-13-3-1-4-16(11-13)26-19(24)17-5-2-10-25-17/h1-12H,(H,22,23)/b21-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LCCZBUPTAWMEEA-CIAFOILYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.08593506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H13FN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)OC(=O)C2=CC=CO2)C=NNC(=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)OC(=O)C2=CC=CO2)/C=N/NC(=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.08593506 26 0 0 0 1 1 0 0 1 -1