22476472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 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 5 5 5 6 6 6 7 7 8 8 10 11 11 11 12 12 12 9 13 24 13 6 7 8 9 10 11 12 14 15 9 16 10 17 18 13 19 20 21 22 23 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 2 4.5981 5.4641 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 4.5981 3.1215 3.52 2.3291 5.135 5.135 3.52 3.1215 4.2881 5.135 4.9081 5.135 0.345 2.845 1.345 -1.655 0.345 -2.655 -1.155 -1.155 -0.155 -0.155 1.345 -3.155 1.845 -2.5473 -3.2376 -1.465 -1.465 0.155 1.9276 1.2373 -3.6919 -3.465 -2.6181 3.155 8 8 8 8 8 8 4 4 5 5 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 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 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000C02809820320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08E40000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-4-ethyl-phenyl)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-4-ethylphenyl)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-4-ethylphenyl)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-4-ethylphenyl)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloranyl-4-ethyl-phenyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-4-ethyl-phenyl)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H11ClO2/c1-2-7-3-4-8(6-10(12)13)9(11)5-7/h3-5H,2,6H2,1H3,(H,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CWYOICNVWAXVAL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.0447573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H11ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.64 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(C=C1)CC(=O)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(C=C1)CC(=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 2021.05.07 198.0447573 13 0 0 0 0 0 0 0 1 -1