70632169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 11 13 13 13 24 6 13 12 23 12 6 7 11 9 8 14 10 12 10 15 16 17 18 19 20 21 22 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 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 5.672 2.269 3.135 1.403 1.403 2.269 1.403 2.269 3.135 3.135 0.5369 2.269 3.135 0.866 3.672 3.672 0.2269 0 0.8469 2.825 3.672 3.445 3.135 6.672 2.8285 1.0369 5.5369 5.5369 2.5369 2.0369 3.5369 4.0369 2.5369 3.5369 2.0369 5.0369 0.5369 3.8469 2.2269 3.8469 2.5739 1.7269 1.5 0 0.2269 1.0739 6.1569 2.8285 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 2019.06.18 167 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002420000888010608C80C263284351A80712024C01108B98788EC6CCE20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methoxy-3-methyl-benzoic acid;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methoxy-3-methylbenzoic acid;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methoxy-3-methylbenzoic acid;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methoxy-3-methylbenzoic acid;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methoxy-3-methyl-benzoic acid;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methoxy-3-methyl-benzoic acid;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10O3.ClH/c1-6-5-7(9(10)11)3-4-8(6)12-2;/h3-5H,1-2H3,(H,10,11);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZANRHZPPEQLCOL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.0396719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H11ClO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.63 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)C(=O)O)OC.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)C(=O)O)OC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.0396719 13 0 0 0 0 0 0 0 2 -1