70328886 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 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 13 13 13 11 14 27 14 5 8 9 10 15 16 7 11 12 13 17 18 11 21 12 22 14 19 20 23 24 25 26 1 1 1 2 1 2 1 1 1 1 1 2 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 25 26 27 2 5.4641 3.732 3.732 3.732 3.732 3.732 2.866 4.5981 4.5981 2.866 4.5981 4.5981 4.5981 3.1215 3.52 3.52 3.1215 5.2087 4.8101 2.3291 5.135 5.135 4.9081 5.135 4.2881 5.4641 2.06 -2.94 -2.94 0.06 -0.94 2.06 3.06 0.56 0.56 -1.44 1.56 1.56 3.56 -2.44 -0.8323 -1.5226 3.6426 2.9523 -1.5477 -0.8574 0.25 0.25 1.87 3.0231 3.87 4.0969 -3.56 8 8 8 8 8 8 4 4 6 6 8 9 8 9 11 12 11 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 194 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000C02809820320880000200880220D2080002000020050008880100028808203281131080600024800008880788C8E08E40000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloro-4-ethyl-phenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloro-4-ethylphenyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloro-4-ethylphenyl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloro-4-ethylphenyl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloranyl-4-ethyl-phenyl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-chloro-4-ethyl-phenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H13ClO2/c1-2-9-5-3-8(7-10(9)12)4-6-11(13)14/h3,5,7H,2,4,6H2,1H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BJKFYPTXQBCPCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 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 CCC1=C(C=C(C=C1)CCC(=O)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=C(C=C1)CCC(=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 2021.05.07 212.0604073 14 0 0 0 0 0 0 0 1 -1