69233598 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 8 8 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 3 3 4 5 5 5 6 6 6 6 8 8 9 10 10 11 11 12 13 13 13 14 14 14 9 14 7 15 27 15 7 8 10 7 13 16 17 9 18 11 12 19 12 20 21 22 23 24 15 25 26 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 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 3.732 4.5981 2.866 2 5.4641 6.3301 5.4641 4.5981 4.5981 6.3301 5.4641 6.3301 6.3301 3.732 2.866 6.5422 6.9407 4.0611 6.8671 5.4641 6.8671 6.9501 6.3301 5.7101 3.9441 4.3426 2.3291 -0.845 2.655 -3.345 -1.845 1.155 2.655 2.155 0.655 -0.345 0.655 -0.845 -0.345 3.655 -1.845 -2.345 2.0724 2.7627 0.965 0.965 -1.465 -0.655 3.655 4.275 3.655 -2.4276 -1.7373 -3.655 8 8 8 8 8 8 5 5 8 9 10 11 8 10 9 11 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D263284351E823920A4C0110BA9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(3-propanoylphenoxy)acetic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-[3-(1-oxopropyl)phenoxy]acetic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(3-propanoylphenoxy)acetic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(3-propanoylphenoxy)ethanoic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-(3-propionylphenoxy)acetic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C11H12O4/c1-2-10(12)8-4-3-5-9(6-8)15-7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 GCYXRIADKPVHKT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.11.26 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 208.073559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C11H12O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 208.21058 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCC(=O)C1=CC(=CC=C1)OCC(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCC(=O)C1=CC(=CC=C1)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 63.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 208.073559 15 0 0 0 0 0 0 0 1 2