70081055 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 7 7 8 9 9 10 11 11 11 12 13 13 13 14 14 14 8 14 12 15 27 15 6 7 11 9 12 8 16 10 10 17 18 19 20 21 13 22 23 24 15 25 26 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 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 2.866 5.4641 3.732 2.866 3.732 2.866 3.732 4.5981 4.5981 2 3.732 4.5981 4.5981 4.5981 2.3291 5.135 5.135 2.31 1.4631 1.69 4.9081 5.135 4.2881 5.2087 4.8101 5.4641 -0.94 3.56 -2.94 -2.94 1.56 2.06 0.56 0.06 1.56 0.56 2.06 3.06 3.56 -1.44 -2.44 0.25 1.87 0.25 2.5969 2.37 1.5231 3.0231 3.87 4.0969 -1.5477 -0.8574 -3.56 8 8 8 8 8 8 5 5 6 7 8 9 6 7 9 8 10 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D263284351E823920A4C0110BA98788CC90CEA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-acetyl-3-methyl-phenoxy)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-acetyl-3-methylphenoxy)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-acetyl-3-methylphenoxy)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-acetyl-3-methylphenoxy)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethanoyl-3-methyl-phenoxy)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-acetyl-3-methyl-phenoxy)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12O4/c1-7-5-9(15-6-11(13)14)3-4-10(7)8(2)12/h3-5H,6H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLNKZKWLGCIXHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)OCC(=O)O)C(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)OCC(=O)O)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.07355886 15 0 0 0 0 0 0 0 1 -1