24050366 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 8 7 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 2 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 14 16 16 17 17 18 18 18 19 19 20 15 10 15 29 6 11 5 6 21 22 8 9 15 12 13 14 13 23 14 24 11 16 17 18 25 26 27 28 19 30 20 31 32 33 34 20 35 36 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 6.3981 4.666 4.666 6.3981 6.3981 5.5321 6.3981 7.2641 5.5321 3.8 3.8 6.3981 7.2641 5.5321 5.5321 2.9061 2.9061 7.2641 2 2 6.6101 7.0087 7.801 4.9951 6.186 5.7875 7.801 4.9951 4.666 2.9132 2.9132 7.5741 7.801 6.9541 1.4643 1.4643 -2.94 -2.94 -0.94 -0.94 0.06 -1.44 2.06 0.56 0.56 -2.44 -1.44 3.06 1.56 1.56 -2.44 -2.9747 -0.9053 3.56 -2.4608 -1.4192 -1.5226 -0.8323 0.25 0.25 3.6426 2.9523 1.87 1.87 -3.56 -3.5946 -0.2854 3.0231 3.87 4.0969 -2.7729 -1.1071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 7 7 8 9 10 10 11 16 17 19 10 15 6 11 8 9 15 13 14 13 14 11 16 17 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 383 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C0881980032C082C00000A80325725400820000210200088801307488086032C09191942008609400C8C8071888C08E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-ethylbenzyl)-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O/c1-2-12-7-9-13(10-8-12)11-16-17(20)19-15-6-4-3-5-14(15)18-16/h3-10H,2,11H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VSDGBWVUDKSIBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.126263138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CC2=NC3=CC=CC=C3NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CC2=NC3=CC=CC=C3NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.126263138 20 0 0 0 0 0 0 0 1 -1