69331029 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 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 18 18 18 15 18 17 32 17 5 7 8 6 19 20 9 10 11 21 14 22 12 23 13 24 16 17 15 25 15 26 16 27 28 29 30 31 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 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 8.0622 2.866 2 4.5981 4.5981 5.4641 3.732 5.4641 5.4641 6.3301 3.732 6.3301 7.1962 5.4641 7.1962 4.5981 2.866 8.0622 3.9875 4.386 3.1951 6.001 4.9272 6.3301 6.3301 7.7331 6.001 4.5981 7.4422 8.0622 8.6822 2.3291 -2.655 3.345 1.845 0.345 -0.655 -1.155 0.845 0.845 -2.155 -0.655 1.845 -2.655 -1.155 1.845 -2.155 2.345 2.345 -3.655 -0.5473 -1.2376 0.535 0.535 -2.465 -0.035 -3.275 -0.845 2.155 2.965 -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 14 7 8 9 10 11 14 12 13 16 15 15 16 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C04C19A063E8E930C1600A80230F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D1020E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxyphenyl)methyl]-3-pyridin-1-iumcarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-p-anisylpyridin-1-ium-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H13NO3/c1-18-13-6-4-11(5-7-13)9-15-8-2-3-12(10-15)14(16)17/h2-8,10H,9H2,1H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HQHHGWXFVNAAHE-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.09736831 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14NO3+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.09736831 18 0 0 0 0 0 0 0 1 -1