70384044 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 35 36 37 38 39 40 8 8 8 8 8 7 6 6 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 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 21 21 22 22 23 11 16 17 39 17 20 40 20 10 15 8 9 24 25 10 26 27 11 28 29 12 30 31 13 17 14 32 15 20 33 18 19 21 34 22 35 23 36 23 37 38 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 35 36 37 38 39 40 9.7942 3.732 5.4641 2.866 2 5.4641 7.1962 6.3301 8.0622 5.4641 8.9282 4.5981 3.732 3.732 4.5981 10.6603 4.5981 10.6603 11.5263 2.866 11.5263 12.3923 12.3923 6.7976 7.5947 6.7287 5.9316 8.4607 7.6636 8.5297 9.3267 3.1951 4.5981 10.1233 11.5263 11.5263 12.9292 12.9292 3.732 2.3291 0.595 2.095 2.095 -2.405 -0.905 -0.905 0.095 0.595 0.595 0.095 0.095 0.595 0.095 -0.905 -1.405 0.095 1.595 -0.905 0.595 -1.405 -1.405 0.095 -0.905 -0.3799 -0.3799 1.07 1.07 1.07 1.07 -0.3799 -0.3799 0.405 -2.025 -1.215 1.215 -2.025 0.405 -1.215 2.715 -2.715 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 12 13 14 16 16 18 19 21 22 10 15 12 13 14 15 18 19 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A38000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CE19E063C8E92081600A80334F74C0082882035202008D8213E4CD80C26FAC4B59B8679A8E6C011C8F9C798FFE39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-phenoxybutyl)pyridine-3,5-dicarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-phenoxybutyl)pyridine-3,5-dicarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-phenoxybutyl)pyridine-3,5-dicarboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-phenoxybutyl)pyridine-3,5-dicarboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-phenoxybutyl)pyridine-3,5-dicarboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-phenoxybutyl)dinicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17NO5/c19-16(20)12-10-14(17(21)22)15(18-11-12)8-4-5-9-23-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,19,20)(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HUVRUDHXRBJNEJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.11067264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H17NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)OCCCCC2=C(C=C(C=N2)C(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)OCCCCC2=C(C=C(C=N2)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.11067264 23 0 0 0 0 0 0 0 1 -1