70524078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 11 11 12 12 13 8 9 10 21 10 6 7 10 14 8 9 15 16 17 11 12 13 18 13 19 20 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 5 6 7 10 14 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 5.4641 2 4.5981 5.4641 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 2.866 3.732 3.732 3.176 2.3291 2.556 5.135 2.3291 3.732 5.135 -0.405 -0.405 2.095 0.595 0.595 -0.405 1.095 -0.905 -0.905 1.095 -1.905 -1.905 -2.405 1.215 1.6319 1.405 0.5581 -2.215 -2.215 -3.025 2.405 3 8 8 8 8 8 8 5 6 6 8 9 11 12 7 8 9 11 12 13 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 198 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C0703100040000000000000000000000000000000000300000000000000000010000001B02000800000D02809828320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08E80000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-6-fluoro-phenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-6-fluorophenyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-6-fluorophenyl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-6-fluorophenyl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloranyl-6-fluoranyl-phenyl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-6-fluoro-phenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H8ClFO2/c1-5(9(12)13)8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YCJFBNXBSAOMAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.0196853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H8ClFO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.61 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=C(C=CC=C1Cl)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=C(C=CC=C1Cl)F)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 2021.05.07 202.0196853 13 1 0 1 0 0 0 0 1 -1