12782117 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 8 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 2 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 10 11 21 22 8 11 25 7 9 7 10 23 24 11 9 13 14 12 15 16 17 26 18 27 19 28 20 29 18 30 31 21 32 21 33 34 35 36 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 33 34 35 36 5.5321 6.3981 9.8622 4.666 4.666 6.3981 5.5321 3.8 3.8 6.3981 5.5321 7.2641 2.9061 2.9061 8.1301 7.2641 2 2 8.9962 8.1301 8.9962 9.8622 6.6101 7.0087 4.666 2.9132 2.9132 8.1301 6.7272 1.4643 1.4643 9.5331 8.1301 10.4822 9.8622 9.2422 0.81 -2.69 2.31 -2.69 -0.69 -0.69 -1.19 -2.19 -1.19 0.31 -2.19 0.81 -2.7247 -0.6553 0.31 1.81 -2.2108 -1.1692 0.81 2.31 1.81 3.31 -1.2726 -0.5823 -3.31 -3.3446 -0.0354 -0.31 2.12 -2.5229 -0.8571 0.5 2.93 3.31 3.93 3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 8 8 9 12 12 13 14 15 16 17 19 20 8 11 7 9 11 9 13 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 467 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980232C682C00400A803A5725400820800252200088801367CC80C6632C4B59B94312864D411C8E9879DCCA0CE20000000000000204000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)-2-oxo-ethyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)-2-oxoethyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-keto-2-(4-methoxyphenyl)ethyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14N2O3/c1-22-12-8-6-11(7-9-12)16(20)10-15-17(21)19-14-5-3-2-4-13(14)18-15/h2-9H,10H2,1H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OCSSZMWSBCDSKY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.10044231 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.10044231 22 0 0 0 0 0 0 0 1 -1