70288560 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 14 14 14 11 8 22 8 5 6 7 15 6 8 16 17 18 9 10 11 19 12 20 13 13 21 14 23 24 25 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 4 5 6 7 15 3 1 5 4 8 6 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 2 5.0981 5.9641 3.732 4.232 3.232 3.732 5.0981 2.866 4.5981 2.866 4.5981 3.732 3.732 4.3309 4.0716 3.1244 2.6494 2.3291 5.135 5.135 5.635 3.112 3.732 4.352 -2.338 3.028 1.528 0.662 1.528 1.528 -0.338 2.028 -0.838 -0.838 -1.838 -1.838 -2.338 -3.338 0.5015 2.1269 2.1386 1.316 -0.528 -0.528 -2.148 3.338 -3.338 -3.958 -3.338 3 6 8 8 8 8 8 8 4 5 7 7 9 10 11 12 7 8 9 10 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 241 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000040000000000000000001800000000000000300000000000000000010000001A02000800000D02809820320880000200880220D2080002000020050008880100028808203281131080600024800008880788C8F08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-2-(3-chloro-4-methyl-phenyl)cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-2-(3-chloro-4-methylphenyl)-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>S</I>)-2-(3-chloro-4-methylphenyl)cyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-2-(3-chloro-4-methylphenyl)cyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-2-(3-chloranyl-4-methyl-phenyl)cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-2-(3-chloro-4-methyl-phenyl)cyclopropanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H11ClO2/c1-6-2-3-7(4-10(6)12)8-5-9(8)11(13)14/h2-4,8-9H,5H2,1H3,(H,13,14)/t8?,9-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TXEJAIDZLJVGOF-GKAPJAKFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.0447573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H11ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.65 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C2CC2C(=O)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)C2C[C@@H]2C(=O)O)Cl 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 2021.05.07 210.0447573 14 2 1 1 0 0 0 0 1 -1