69331527 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 29 30 31 32 8 8 8 7 6 6 6 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 7 18 17 32 17 5 8 9 6 19 20 7 10 12 11 21 13 22 15 23 14 17 16 24 14 25 26 16 27 28 29 30 31 1 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 29 30 31 32 4.5981 2.866 2 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 6.3301 3.732 6.3301 5.4641 4.5981 7.1962 7.1962 2.866 4.5981 3.9875 4.386 3.1951 6.001 6.3301 6.3301 6.001 4.5981 7.7331 7.7331 3.9781 4.5981 5.2181 2.3291 -2.655 3.345 1.845 0.345 -0.655 -1.155 -2.155 0.845 0.845 -0.655 1.845 -2.655 1.845 2.345 -1.155 -2.155 2.345 -3.655 -0.5473 -1.2376 0.535 0.535 -0.035 -3.275 2.155 2.965 -0.845 -2.465 -3.655 -4.275 -3.655 3.655 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 10 11 12 13 15 8 9 7 10 12 11 13 15 14 16 14 16 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 282 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 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 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C04C19A063E8E930C1600A80230F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D1220E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2-methoxyphenyl)methyl]-3-pyridin-1-iumcarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-o-anisylpyridin-1-ium-3-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO3/c1-18-13-7-3-2-5-11(13)9-15-8-4-6-12(10-15)14(16)17/h2-8,10H,9H2,1H3/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IKXYNNPLUMFDOZ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.09736831 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H14NO3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C[N+]2=CC=CC(=C2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C[N+]2=CC=CC(=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.09736831 18 0 0 0 0 0 0 0 1 -1