68758 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 16 16 17 15 16 11 15 14 26 14 15 17 7 8 14 18 9 10 19 20 21 12 22 13 23 12 13 24 25 17 27 28 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 6 7 8 14 18 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 3.4782 4.4487 5.3147 6.1808 2.6691 4.4487 4.4487 3.5827 3.5827 5.3147 4.4487 3.5827 5.3147 5.3147 3.5827 2.5 2 3.9118 3.8927 3.0457 3.2727 3.0457 5.8517 3.0457 5.8517 5.8517 2.2478 1.3834 -3.5483 -2.0538 3.4462 1.9462 -2.147 1.9462 0.9462 2.4462 0.4462 0.4462 -1.0538 -0.5538 -0.5538 2.4462 -2.5538 -3.7562 -2.8902 1.6362 2.9832 2.7562 1.9093 0.7562 0.7562 -0.8638 -0.8638 3.7562 -4.3226 -2.8254 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 7 7 9 10 11 11 16 15 16 15 17 8 9 10 12 13 12 13 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C072300040000000000000000000000000016000000030000000000000000001C000001E04000800000D04C5DA04BE8F92081608AC0230F74C0002F8A0712A3848C80D1E28880C263284351A88702024C01108A80788C8F08EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-(4-thiazol-2-yloxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[4-(2-thiazolyloxy)phenyl]propanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-(4-thiazol-2-yloxyphenyl)propionic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C12H11NO3S/c1-8(11(14)15)9-2-4-10(5-3-9)16-12-13-6-7-17-12/h2-8H,1H3,(H,14,15) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 RXZTWBVFHQLTBU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 249.045964 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C12H11NO3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 249.28564 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C1=CC=C(C=C1)OC2=NC=CS2)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C1=CC=C(C=C1)OC2=NC=CS2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 87.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 249.045964 17 1 0 1 0 0 0 0 1 1