667550 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 8 8 8 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 1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 14 14 15 15 16 16 17 17 18 18 19 13 33 12 13 5 9 13 20 6 8 7 21 10 12 11 22 23 24 25 11 26 27 14 15 16 17 28 18 29 19 30 19 31 32 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 5 13 9 20 2 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 2 3.732 3.732 2.866 3.732 3.732 4.5981 4.5981 2 5.4641 5.4641 4.5981 2.866 5.4641 6.3301 5.4641 7.1962 6.3301 7.1962 2.3291 3.1951 4.5981 2.31 1.4631 1.69 6.001 6.001 6.3301 4.9272 7.7331 6.3301 7.7331 2 -2.94 2.06 -2.94 -1.44 -0.94 0.06 0.56 -1.44 -0.94 0.06 -0.94 1.56 -2.44 2.06 1.56 3.06 2.06 3.56 3.06 -1.75 0.37 -2.06 -0.4031 -0.63 -1.4769 0.37 -1.25 0.94 3.37 1.75 4.18 3.37 -3.56 5 8 8 8 8 8 8 8 8 8 8 8 8 4 5 5 6 7 8 10 14 14 15 16 17 18 9 6 8 7 10 11 11 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783000000000000000000000000000000000000000306000000000000000014000001A00000800000D048098003208800002008802A0D208000200002400000888010000C808203280151080610024C00108898788C8F08E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-benzoylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-benzoylphenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(3-benzoylphenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-benzoylphenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[3-(phenylcarbonyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-benzoylphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DKYWVDODHFEZIM-NSHDSACASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O 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 2021.10.14 254.094294304 19 1 1 0 0 0 0 0 1 -1