69755236 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 13 13 14 14 15 15 16 8 9 7 8 10 6 9 20 8 11 17 9 18 19 12 13 21 22 23 14 24 15 25 16 26 16 27 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 6 5 11 8 17 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 3.732 2 5.4641 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2 4.5981 2.866 4.5981 2.866 3.732 2.866 4.8101 5.2087 3.732 2.31 1.4631 1.69 5.135 2.3291 5.135 2.3291 -3.31 0.69 2.69 0.69 2.69 2.19 1.19 1.19 2.19 -0.31 2.69 -0.81 -0.81 -1.81 -1.81 -2.31 2.81 0.6074 1.2977 3.31 3.2269 3 2.1531 -0.5 -0.5 -2.12 -2.12 6 8 8 8 8 8 8 6 10 10 12 13 14 15 11 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330000400000000000000000000000000000000003C4000000000000000010000001E0210000000082AC1902432C083C00000880025525000820000210700088881886688086022C193B1942008609600C8C8071000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-1-(4-chlorophenyl)-3-methyl-piperazine-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-1-(4-chlorophenyl)-3-methylpiperazine-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>)-1-(4-chlorophenyl)-3-methylpiperazine-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-1-(4-chlorophenyl)-3-methylpiperazine-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-1-(4-chlorophenyl)-3-methyl-piperazine-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-1-(4-chlorophenyl)-3-methyl-piperazine-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H11ClN2O2/c1-7-11(16)14(6-10(15)13-7)9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,15)/t7-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZADXRJZNIIIXHJ-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.0509053 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H11ClN2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(=O)N(CC(=O)N1)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C(=O)N(CC(=O)N1)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.0509053 16 1 1 0 0 0 0 0 1 -1