3718 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 8 8 8 7 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 9 21 36 21 5 8 9 6 22 23 7 14 9 17 12 13 11 15 16 20 21 24 15 25 16 26 18 27 28 29 19 30 19 31 32 33 34 35 2 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 11 10 20 21 24 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 33 34 35 36 4.9889 10.7619 9.2619 5.2619 4.6783 3.732 3.732 6.2619 4.6783 8.2619 9.2619 6.7619 6.7619 2.866 7.7619 7.7619 2.866 2 2 9.7619 9.7619 4.4272 5.2156 8.9519 6.4519 6.4519 2.866 8.0719 8.0719 2.866 1.4631 1.4631 10.2988 10.0719 9.2249 11.0719 1.7436 -0.8776 -1.7436 -0.0116 -0.8163 -0.5116 0.4884 -0.0116 0.7931 -0.0116 -0.0116 0.8544 -0.8776 -1.0116 0.8544 -0.8776 0.9884 -0.5116 0.4884 0.8544 -0.8776 -1.3832 -1.1256 0.5253 1.3914 -1.4146 -1.6316 1.3914 -1.4146 1.6084 -0.8216 0.7984 0.5444 1.3914 1.1644 -1.4146 8 8 8 8 8 8 8 3 8 8 8 8 8 6 6 7 8 8 10 10 11 12 13 14 17 18 7 14 17 12 13 15 16 20 15 16 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 414 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3000000000000000000000000000000160000000306000000000000058014000001E00000800000D08C1980432C883000200880225D258008200002502000888010864C8082032C0959184610864C601C8C9879CC8E08E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1-oxoisoindolin-2-yl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(3-oxo-1<I>H</I>-isoindol-2-yl)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(3-oxidanylidene-1H-isoindol-2-yl)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1-ketoisoindolin-2-yl)phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJMIEHBSYVWVIN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.10519334 21 1 0 1 0 0 0 0 1 -1