59637279 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 9 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 13 14 14 14 8 15 28 15 5 6 7 16 6 17 18 19 20 8 9 11 12 21 11 12 13 22 23 14 15 24 25 26 27 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 13 10 14 15 24 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 2 4.5981 5.4641 3.732 4.232 3.232 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 4.3309 4.8147 4.3397 3.1244 2.6494 5.135 2.3291 5.135 3.732 2.556 2.3291 3.176 5.135 1.472 -3.028 -1.528 2.472 3.338 3.338 1.472 0.972 0.972 -0.528 -0.028 -0.028 -1.528 -2.028 -2.028 2.3115 3.126 3.9486 3.9486 3.126 1.282 -0.338 -0.338 -2.148 -1.4911 -2.338 -2.565 -3.338 8 8 8 8 8 8 3 7 7 8 9 10 10 13 8 9 11 12 11 12 14 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C0703100000000000000000000001800000000000000300000000000000000010000001B00000800000D00809808320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-(4-cyclopropyl-3-fluoro-phenyl)propanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-(4-cyclopropyl-3-fluorophenyl)propanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-(4-cyclopropyl-3-fluorophenyl)propanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-(4-cyclopropyl-3-fluoranyl-phenyl)propanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-(4-cyclopropyl-3-fluoro-phenyl)propionic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C12H13FO2/c1-7(12(14)15)9-4-5-10(8-2-3-8)11(13)6-9/h4-8H,2-3H2,1H3,(H,14,15) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 XCIHOASGIGRDNS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 208.089958 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C12H13FO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 208.228823 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C1=CC(=C(C=C1)C2CC2)F)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C1=CC(=C(C=C1)C2CC2)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 208.089958 15 1 0 1 0 0 0 0 1 1