70467587 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 17 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 12 12 12 13 13 14 14 15 10 9 30 9 5 6 17 18 7 9 16 8 19 20 10 11 12 21 22 13 14 23 24 25 26 15 27 15 28 29 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 5 4 7 9 16 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 2 4.5981 5.4641 2.866 3.732 2.866 3.732 2 4.5981 2.866 4.5981 2 2.866 4.5981 3.732 3.732 2.2554 2.654 3.4766 3.0781 1.3894 1.788 5.135 2.62 2 1.38 2.3291 5.135 3.732 5.135 -1 1.5 0 0.5 0 1.5 -1 2 0.5 -1.5 -1.5 3 -2.5 -2.5 -3 0.62 0.6077 -0.0826 1.3923 2.0826 2.1077 1.4174 -1.19 3 3.62 3 -2.81 -2.81 -3.62 1.81 3 8 8 8 8 8 8 5 7 7 10 11 13 14 4 10 11 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000D02809820320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08E80000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H15ClO2/c1-2-3-6-10(12(14)15)9-7-4-5-8-11(9)13/h4-5,7-8,10H,2-3,6H2,1H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VINOBDXTRZTANT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.0760574 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H15ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.70 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C1=CC=CC=C1Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C1=CC=CC=C1Cl)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 2021.05.07 226.0760574 15 1 0 1 0 0 0 0 1 -1