21861783 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 8 8 8 7 7 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 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 18 21 10 11 6 11 22 7 8 7 12 13 10 11 10 14 15 16 23 17 24 19 25 20 26 17 27 28 19 20 29 30 31 32 33 1 1 2 2 1 1 1 1 2 1 2 2 1 1 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 6.3981 7.2641 6.3981 4.666 4.666 3.8 3.8 5.5321 6.3981 6.3981 5.5321 2.9061 2.9061 5.5321 7.2641 2 2 6.3981 5.5321 7.2641 7.2641 4.666 2.9132 2.9132 4.9951 7.801 1.4643 1.4643 4.9951 7.801 7.5741 7.801 6.9541 3.06 -1.44 -2.94 -2.94 -0.94 -2.44 -1.44 -1.44 0.06 -0.94 -2.44 -2.9747 -0.9053 0.56 0.56 -2.4608 -1.4192 2.06 1.56 1.56 3.56 -3.56 -3.5946 -0.2854 0.25 0.25 -2.7729 -1.1071 1.87 1.87 3.0231 3.87 4.0969 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 9 9 12 13 14 15 16 18 18 6 11 7 8 7 12 13 11 14 15 16 17 19 20 17 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 452 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980232C682C00400A803A5725400820800252200088801267CC80C663ACCB59B94312864D411C8E98798CCA0CE20000000000000204000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methoxybenzoyl)-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-methoxyphenyl)-oxomethyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methoxybenzoyl)-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methoxybenzoyl)-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methoxyphenyl)carbonyl-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-p-anisoyl-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12N2O3/c1-21-11-8-6-10(7-9-11)15(19)14-16(20)18-13-5-3-2-4-12(13)17-14/h2-9H,1H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GDCWPYSXCOWEBN-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 2021.10.14 280.08479225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)C2=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)C2=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 2021.10.14 280.08479225 21 0 0 0 0 0 0 0 1 -1