11460087 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 17 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 15 16 16 17 17 18 18 19 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 28 18 29 19 30 19 31 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 6 2 5 10 22 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 2.866 2.866 5.4641 4.5981 3.732 3.732 4.5981 5.4641 4.5981 4.5981 2.866 6.3301 5.4641 6.3301 2 3.732 2 3.732 2.866 3.52 3.1215 3.732 5.4641 4.0611 6.8671 5.4641 6.8671 1.4631 4.269 1.4631 4.269 6.001 -3.75 0.25 0.75 -0.75 1.75 0.75 2.25 1.75 3.25 0.25 -0.75 2.25 3.75 3.25 -1.25 -1.25 -2.25 -2.25 -2.75 2.3326 1.6423 0.13 1.13 3.56 1.94 4.37 3.56 -0.94 -0.94 -2.56 -2.56 0.44 5 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 2 8 9 12 13 15 16 14 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0703000040000000000000000000000000000000000306000000000000000014000001A02000800000C16A09822300E80000600880220D20802020800202500088801460A880D263285331E827820A4C0110BA80788C8A08E00200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4-chlorophenoxy)-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(4-chlorophenoxy)-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4-chloranylphenoxy)-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4-chlorophenoxy)-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CPBLTMSKPQDJPW-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.0553220 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H13ClO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.71 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C[C@@H](C(=O)O)OC2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.0553220 19 1 1 0 0 0 0 0 1 -1