85444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 13 13 13 14 14 14 8 21 12 14 11 12 7 9 11 7 8 12 15 10 10 16 17 13 18 19 20 22 23 24 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 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 2.5369 5.135 6.8671 3.403 5.135 4.269 5.135 3.403 4.269 3.403 6.001 4.269 6.001 5.135 5.672 4.269 2.866 5.381 6.001 6.621 2 5.755 5.135 4.515 0.25 1.75 -1.25 1.75 -1.25 0.25 -0.25 -0.25 -1.75 -1.25 -1.75 1.25 -2.75 2.75 0.06 -2.37 -1.56 -2.75 -3.37 -2.75 -0.06 2.75 3.37 2.75 8 8 8 8 8 8 5 5 6 6 8 9 7 9 7 8 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 236 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E800006008802A0D208000200002420000888010608C808273682351A80714025E01108B98788CEE0EE20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 5-acetyl-2-hydroxy-benzoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-acetyl-2-hydroxybenzoic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 5-acetyl-2-hydroxybenzoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl 5-ethanoyl-2-oxidanyl-benzoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-acetyl-2-hydroxy-benzoic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XLSMGNNWSRNTIQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.057909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H10O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.184 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)C1=CC(=C(C=C1)O)C(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)C1=CC(=C(C=C1)O)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 63.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.057909 14 0 0 0 0 0 0 0 1 11