5309890 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 8 8 8 7 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 1 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 20 5 28 8 18 19 5 8 9 6 21 7 10 8 11 12 13 14 22 15 23 16 24 17 25 15 26 27 18 29 18 30 20 31 32 33 34 35 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 5 1 4 6 21 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 4.9889 4.9889 9.2619 5.2619 4.6783 3.732 3.732 4.6783 6.2619 2.866 2.866 6.7619 6.7619 2 2 7.7619 7.7619 8.2619 9.7619 10.7619 4.2408 2.866 2.866 6.4519 6.4519 1.4631 1.4631 4.5749 8.0719 8.0719 9.1793 9.8695 10.7619 11.3819 10.7619 1.5245 -1.986 -0.2307 -0.2307 0.574 0.2693 -0.7307 -1.0355 -0.2307 0.7693 -1.2307 -1.0968 0.6353 0.2693 -0.7307 -1.0968 0.6353 -0.2307 -1.0968 -1.0968 1.0134 1.3893 -1.8507 -1.6337 1.1722 0.5793 -1.0407 1.986 -1.6337 1.1722 -1.3088 -1.7073 -1.7168 -1.0968 -0.4768 3 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 9 9 10 11 12 13 14 16 17 1 7 10 11 12 13 14 15 16 17 15 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3000000000000000000000000000000160000000306000000000000058014000001E00000800000C0CE1980632C6830006008802255250008208002522000888010E6CC80C3632C4B59B867928E4C611C8F987BEC8A08E80400000001000000080000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethoxyphenyl)-3-hydroxy-isoindolin-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethoxyphenyl)-3-hydroxy-3<I>H</I>-isoindol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethoxyphenyl)-3-oxidanyl-3H-isoindol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-2-p-phenetyl-isoindolin-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15NO3/c1-2-20-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-10,15,18H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HWRWSDYSDPKSHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)N2C(C3=CC=CC=C3C2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)N2C(C3=CC=CC=C3C2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.10519334 20 1 0 1 0 0 0 0 1 -1