57189960 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 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 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 11 13 14 14 14 12 10 27 10 5 6 10 15 9 16 17 7 8 12 18 13 19 20 21 22 12 13 14 23 24 25 26 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 4 5 6 10 15 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 2 4.5981 5.4641 3.732 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 4.5981 3.732 3.732 2.2554 2.654 2.3291 5.135 3.486 2.866 2.246 5.135 3.112 3.732 4.352 5.135 -1.905 2.595 1.095 1.095 1.595 0.095 -0.405 -0.405 2.595 1.595 -1.905 -1.405 -1.405 -2.905 1.715 1.7027 1.0124 -0.095 -0.095 2.595 3.215 2.595 -1.715 -2.905 -3.525 -2.905 2.905 3 8 8 8 8 8 8 4 6 6 7 8 11 11 5 7 8 12 13 12 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000D02809820320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methyl-phenyl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methylphenyl)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methylphenyl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methylphenyl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloranyl-4-methyl-phenyl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-methyl-phenyl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H13ClO2/c1-3-9(11(13)14)8-5-4-7(2)10(12)6-8/h4-6,9H,3H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWNWJCULJBXWBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.0604073 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H13ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC(=C(C=C1)C)Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC(=C(C=C1)C)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.0604073 14 1 0 1 0 0 0 0 1 -1