70702443 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 33 34 8 8 8 8 7 6 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 5 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 15 16 17 18 18 18 19 20 20 20 7 14 9 20 14 19 8 11 18 8 10 14 9 12 21 15 16 22 16 23 17 24 15 17 19 25 26 27 28 29 30 31 32 33 34 1 1 1 1 2 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 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 28 29 30 31 32 33 34 4.5981 2.866 6.3301 5.4641 4.5981 5.4641 4.5981 4.5981 3.732 6.3301 5.4641 5.4641 4.5981 5.4641 3.732 6.3301 5.4641 3.732 4.5981 2 4.0611 6.8671 5.4641 6.001 3.1951 6.8671 6.001 4.042 3.1951 3.422 4.0611 1.69 1.4631 2.31 0.5 -0.5 0.5 -4 3.5 2 -0.5 2.5 -1 2.5 4 -1 -2.5 1 -2 3.5 -2 4 -3.5 -1 2.19 2.19 4.62 -0.69 -2.31 3.81 -2.31 4.5369 4.31 3.4631 -3.81 -0.4631 -1.31 -1.5369 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 10 11 12 13 13 8 11 8 10 9 12 15 16 16 17 15 17 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 347 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07238000000000000000000000000000000000000003C400000000000000001C000001E00000000000C04E19A063E8E930C1400A80238F7CC0082882035222008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C79ADD12CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-formyl-2-methoxy-phenyl) 1-methylpyridin-1-ium-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-formyl-2-methoxyphenyl) 1-methylpyridin-1-ium-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-formyl-2-methoxyphenyl) 1-methylpyridin-1-ium-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methanoyl-2-methoxy-phenyl) 1-methylpyridin-1-ium-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14NO4/c1-16-7-3-4-12(9-16)15(18)20-13-6-5-11(10-17)8-14(13)19-2/h3-10H,1-2H3/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JTYVTKHMLLLQBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.09228293 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14NO4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.09228293 20 0 0 0 0 0 0 0 1 -1