16745395 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 8 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 15 15 15 16 16 16 11 16 10 24 13 14 28 14 7 8 9 10 13 14 17 18 11 19 12 12 20 15 21 22 23 25 26 27 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 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 25 26 27 28 6.001 7.7331 5.135 2.5369 3.403 5.135 6.001 4.269 5.135 6.8671 6.001 6.8671 6.001 3.403 6.8671 6.8671 4.6675 3.8705 4.5981 7.404 7.1771 7.404 6.5571 8.27 6.5571 7.404 7.1771 2 -2 1 2.5 1 -0.5 0.5 1 1 -0.5 0.5 -1 -0.5 2 0.5 2.5 -2.5 1.475 1.475 -0.81 -0.81 1.9631 2.81 3.0369 0.69 -3.0369 -2.81 -1.9631 0.69 8 8 8 8 8 8 6 6 7 9 10 11 7 9 10 11 12 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 276 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E800006008802A0D208000208002420000088010608C80C273686351A80716025E01508B90788EEBCEEA0000108001800004000021000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-3-hydroxy-5-methoxy-phenyl)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-ethanoyl-5-methoxy-3-oxidanyl-phenyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-acetyl-3-hydroxy-5-methoxy-phenyl)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12O5/c1-6(12)11-7(4-10(14)15)3-8(16-2)5-9(11)13/h3,5,13H,4H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UYUOIPIOTPMHKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C=C(C=C1O)OC)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C=C(C=C1O)OC)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.06847348 16 0 0 0 0 0 0 0 1 -1