2196 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 8 8 8 7 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 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 14 16 16 16 8 9 15 16 6 8 9 6 7 17 18 19 20 8 21 22 10 11 12 13 23 14 24 15 25 15 26 27 28 29 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 4.8535 2 2.866 3.732 4.8147 3.8366 5.3147 4.6456 2.866 2.866 2 3.732 2 3.732 2.866 2 5.3811 4.6231 3.7718 3.2166 5.7296 5.8163 1.4631 4.269 1.4631 4.269 1.69 1.4631 2.31 0.5139 1.8988 -2.6012 1.8988 3.1012 2.8933 2.2352 1.4921 1.3988 0.3988 -0.1012 -0.1012 -1.1012 -1.1012 -1.6012 -3.1012 3.3534 3.6909 3.5099 2.8933 1.7744 2.5996 0.2088 0.2088 -1.4112 -1.4112 -2.5643 -3.4112 -3.6382 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 282 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000160000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002420000888010E0CC80C263284B51B84312864C63188A9879CDC02CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxybenzoyl)pyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxyphenyl)-oxomethyl]-2-pyrrolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxybenzoyl)pyrrolidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxybenzoyl)pyrrolidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)carbonylpyrrolidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-p-anisoyl-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXNRTKGTQJPIJK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.08954328 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H13NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)N2CCCC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)N2CCCC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.08954328 16 0 0 0 0 0 0 0 1 -1