70501784 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 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 11 15 26 15 6 7 16 17 8 18 19 11 20 21 9 10 12 22 13 23 15 14 24 14 25 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 2.866 5.4641 5.4641 3.732 3.732 2.866 3.732 2.866 3.732 2 4.5981 3.732 2 2.866 4.5981 3.9441 4.3426 2.654 2.2554 3.52 3.1215 4.269 1.4631 4.269 1.4631 5.4641 -4.06 1.44 3.44 3.44 0.44 -0.06 1.44 -1.06 -1.56 -1.56 1.94 -2.56 -2.56 -3.06 2.94 -0.1426 0.5477 0.5226 -0.1677 2.0226 1.3323 -1.25 -1.25 -2.87 -2.87 4.06 8 8 8 8 8 8 8 8 9 10 12 13 9 10 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0703100000000000000000000000000000000000000300000000000000000010000001B00000800000C048098083008800002008802A0D2080202000020000008880140008808203280111080600024800008880788C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-2-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-2-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-2-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-2-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-2-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-2-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)2-1-3-10(13)11(14)15/h4-7H,1-3H2,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AFHWNEJSUFYTRQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.06922237 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H11FO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCCC(=O)C(=O)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCCC(=O)C(=O)O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.06922237 15 0 0 0 0 0 0 0 1 -1