69781646 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 8 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 9 9 10 10 11 13 13 13 14 14 14 14 7 13 12 23 12 15 27 15 8 9 12 8 10 16 11 17 11 18 19 20 21 22 15 24 25 26 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 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 5.4259 8.024 6.292 2.269 1.403 7.158 6.292 6.292 8.024 7.158 8.024 7.158 5.4259 0.5369 1.403 5.755 8.5609 7.158 8.5609 4.8059 5.4259 6.0459 8.024 0.8469 0 0.2269 2.8059 1.62 5.12 5.12 3.3515 1.8515 3.62 2.12 3.12 3.12 1.62 2.12 4.62 0.62 3.3515 2.8515 3.43 3.43 1 1.81 0.62 0 0.62 5.74 3.8885 3.6615 2.8146 3.0415 8 8 8 8 8 8 6 6 7 7 9 10 8 9 8 10 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 175 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002420000888010608C80C263284351A80712024C01108B987CAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;3-methoxybenzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;3-methoxybenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;3-methoxybenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;3-methoxybenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethanoic acid;3-methoxybenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;m-anisic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H8O3.C2H4O2/c1-11-7-4-2-3-6(5-7)8(9)10;1-2(3)4/h2-5H,1H3,(H,9,10);1H3,(H,3,4) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WDYQDUFPYAZRED-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.COC1=CC=CC(=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.COC1=CC=CC(=C1)C(=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 2021.05.07 212.06847348 15 0 0 0 0 0 0 0 2 -1