57395750 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 9 8 8 8 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 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 15 6 11 10 32 10 6 7 20 21 10 22 8 9 12 23 13 24 15 16 14 25 14 26 27 17 18 28 19 29 19 30 31 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 6 2 5 10 22 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 2 3.732 6.3301 5.4641 4.5981 4.5981 5.4641 6.3301 5.4641 5.4641 3.732 7.1962 6.3301 7.1962 2.866 4.5981 2.866 4.5981 3.732 4.386 3.9875 4.5981 6.3301 4.9272 7.7331 6.3301 7.7331 5.135 2.3291 5.135 3.732 6.8671 -1.25 -0.25 0.25 -1.25 1.25 0.25 1.75 1.25 2.75 -0.25 -1.25 1.75 3.25 2.75 -1.75 -1.75 -2.75 -2.75 -3.25 1.8326 1.1423 -0.37 0.63 3.06 1.44 3.87 3.06 -1.44 -3.06 -3.06 -3.87 -0.06 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 9 11 11 12 13 15 16 17 18 5 8 9 12 13 15 16 14 14 17 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703100000000000000000000000000000000000000306000000000000000014000001B00000800000C14A0980A300E80000600880220D208020208002020000888014608880D263284311E827820A4C0110BA80788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluorophenoxy)-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluorophenoxy)-3-phenylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluorophenoxy)-3-phenylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluorophenoxy)-3-phenylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluoranylphenoxy)-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-fluorophenoxy)-3-phenyl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H13FO3/c16-12-8-4-5-9-13(12)19-14(15(17)18)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YKKMWJPRJQDGFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.08487243 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H13FO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=CC=C2F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=CC=C2F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.08487243 19 1 0 1 0 0 0 0 1 -1