12424779 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 8 8 8 8 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 5 5 5 5 6 6 7 7 7 8 8 9 9 11 11 11 12 13 15 15 15 10 26 10 14 27 14 6 7 10 16 8 9 14 17 18 12 19 13 20 12 13 15 21 22 23 24 25 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 6 10 7 16 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 4.5981 5.4641 2 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 2.866 2.866 3.732 4.269 2.2554 2.654 5.135 2.3291 5.135 2.3291 3.112 3.732 4.352 5.135 2 2.19 0.69 2.69 2.69 0.69 -0.31 1.19 -0.81 -0.81 1.19 -2.31 -1.81 -1.81 2.19 -3.31 1 1.2977 0.6074 -0.5 -0.5 -2.12 -2.12 -3.31 -3.93 -3.31 2.5 3.31 6 8 8 8 8 8 8 5 6 6 8 9 11 11 7 8 9 12 13 12 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 241 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C001088807CBC8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(p-tolyl)butanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-methylphenyl)butanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-(4-methylphenyl)butanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-methylphenyl)butanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-methylphenyl)butanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(p-tolyl)succinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12O4/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LUFKHUSRYFHILF-VIFPVBQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)[C@H](CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.07355886 15 1 1 0 0 0 0 0 1 -1