69704414 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 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 13 19 27 13 41 42 19 44 45 22 26 27 52 53 9 10 28 29 11 12 13 30 31 14 32 15 33 16 34 16 35 36 18 19 37 38 20 39 40 21 43 46 47 23 27 24 48 25 49 26 50 51 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 41 42 43 44 45 46 47 48 49 50 51 52 53 9.24 1.403 8.807 10.972 0.5369 10.539 7.9409 9.24 9.24 10.106 8.374 10.106 10.106 8.374 10.106 9.24 2.269 3.135 1.403 4.001 4.8671 9.673 9.673 10.539 11.405 11.405 8.807 9.0279 8.6294 10.3181 10.7166 7.837 10.6429 7.837 10.6429 9.24 2.6675 1.8705 2.7365 3.5335 10.972 11.509 4.001 0 0.5369 4.8671 5.404 9.136 10.539 11.942 11.942 7.404 7.9409 5.62 4.87 8.24 5.62 6.37 9.24 9.74 3.62 2.62 4.12 2.12 2.12 5.12 1.12 1.12 0.62 6.37 5.87 5.87 6.37 5.87 9.74 10.74 11.24 10.74 9.74 9.24 4.2026 3.5123 3.5374 4.2277 2.43 2.43 0.81 0.81 0 6.845 6.845 5.395 5.395 6.24 5.31 6.99 6.06 6.99 5.25 6.18 11.05 11.86 11.05 9.43 9.43 10.36 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 11 12 14 15 22 23 24 25 22 26 11 12 14 15 16 16 23 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 319 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043C8092481000A8033577540082802037022008D821B864D80860F2C095B1942108609000C8C9871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-pentenamide;3-phenylpropanamide;2-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 pent-4-enamide;3-phenylpropionamide;picolinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H11NO.C6H6N2O.C5H9NO/c10-9(11)7-6-8-4-2-1-3-5-8;7-6(9)5-3-1-2-4-8-5;1-2-3-4-5(6)7/h1-5H,6-7H2,(H2,10,11);1-4H,(H2,7,9);2H,1,3-4H2,(H2,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JQFLCQYFBKRJLT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.20049070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCCC(=O)N.C1=CC=C(C=C1)CCC(=O)N.C1=CC=NC(=C1)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCCC(=O)N.C1=CC=C(C=C1)CCC(=O)N.C1=CC=NC(=C1)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.20049070 27 0 0 0 0 0 0 0 3 -1