69392651 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 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 1 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 15 15 16 16 18 19 19 19 13 19 17 34 17 7 12 6 9 20 21 10 12 8 11 13 14 17 22 23 11 24 25 26 15 16 27 18 28 18 29 30 31 32 33 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 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 33 34 2.866 9.7942 8.9282 5.4641 7.1962 6.3301 4.5981 3.732 8.0622 5.4641 4.5981 6.3301 2.866 3.732 2 2.866 8.9282 2 2 7.5947 6.7976 7.6636 8.4607 5.4641 4.0611 6.8671 4.269 1.4631 2.866 1.4631 2.31 1.4631 1.69 10.3312 0.75 0.75 2.25 -0.75 1.25 0.75 -0.25 -0.75 0.75 1.25 0.75 -0.25 -0.25 -1.75 -0.75 -2.25 1.25 -1.75 1.25 1.725 1.725 0.2751 0.2751 1.87 1.06 -0.56 -2.06 -0.44 -2.87 -2.06 1.7869 1.56 0.7131 1.06 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 8 10 13 14 15 16 7 12 10 12 11 13 14 11 15 16 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 295 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 1 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 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CC19E063E8E92081600A80334F74C0082882031222008D8213E6C980C26F2C4B19B84702866C011C8E80798D9E28E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[6-(2-methoxyphenyl)-3-pyridyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[6-(2-methoxyphenyl)-3-pyridinyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[6-(2-methoxyphenyl)pyridin-3-yl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[6-(2-methoxyphenyl)pyridin-3-yl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[6-(2-methoxyphenyl)pyridin-3-yl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[6-(2-methoxyphenyl)-3-pyridyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15NO3/c1-19-14-5-3-2-4-12(14)13-8-6-11(10-16-13)7-9-15(17)18/h2-6,8,10H,7,9H2,1H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RSQWNJPSVFLWHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C2=NC=C(C=C2)CCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C2=NC=C(C=C2)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10519334 19 0 0 0 0 0 0 0 1 -1