44825765 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 9 11 4 6 7 5 18 19 9 20 21 10 22 23 8 24 9 11 12 13 16 14 25 15 26 17 27 17 28 29 30 31 32 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 4.5981 2.866 4.5981 5.4641 5.4641 4.5981 3.732 3.732 4.5981 5.4641 2.866 6.3301 5.4641 7.1962 6.3301 2 7.1962 5.6762 6.0747 6.0747 5.6762 3.9875 4.386 3.1951 6.3301 4.9272 7.7331 6.3301 1.69 1.4631 2.31 7.7331 3 3 -0 0.5 1.5 -1 0.5 1.5 2 -1.5 2 -1 -2.5 -1.5 -3 1.5 -2.5 -0.0826 0.6077 1.3923 2.0826 -0.8923 -1.5826 0.19 -0.38 -2.81 -1.19 -3.62 2.0369 1.19 0.9631 -2.81 8 8 8 8 8 8 10 10 12 13 14 15 12 13 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 340 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000304000000000000000010000001E00000000000C04C198043200830000008802A05640008200002000000888010804C808203A8891118420086080008888C71881000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-acetyl-1-benzyl-2,3-dihydropyridin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-acetyl-1-(phenylmethyl)-2,3-dihydropyridin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-acetyl-1-benzyl-2,3-dihydropyridin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-acetyl-1-benzyl-2,3-dihydropyridin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethanoyl-1-(phenylmethyl)-2,3-dihydropyridin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-acetyl-1-benzyl-2,3-dihydropyridin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H15NO2/c1-11(16)13-10-15(8-7-14(13)17)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HIYWBHZETDGFQL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.110278721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H15NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CN(CCC1=O)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CN(CCC1=O)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.110278721 17 0 0 0 0 0 0 0 1 -1