53299664 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 8 7 7 7 7 7 7 6 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 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 12 13 13 14 14 14 15 16 16 17 18 19 19 20 20 21 21 21 22 22 22 23 25 25 26 26 27 27 28 24 3 8 11 7 33 12 13 15 24 7 11 9 10 19 21 20 22 12 24 15 17 16 17 25 18 18 26 29 30 23 31 23 32 34 35 36 37 38 39 40 27 41 28 42 28 43 44 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 2 6 12 4 24 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 8.1962 8.2968 9.2742 6.426 6.426 9.1113 9.7775 7.824 6.8245 8.3506 8.1962 7.3321 5.5321 3.8 5.5321 3.8 4.666 4.666 6.3516 7.8778 6.2978 9.3502 6.8782 7.3321 2.9061 2.9061 2 2 4.666 4.666 5.7319 8.2043 9.5242 5.7708 5.9713 6.8249 9.3309 9.9698 9.3694 6.5851 2.9132 2.9132 1.4643 1.4643 -2.838 0.2052 0.4168 -0.7792 -2.8486 -1.193 -0.4472 1.0863 1.1174 1.9364 -0.7897 -1.2931 -1.3139 -1.3139 -2.3139 -2.3139 -0.8139 -2.8139 1.9985 2.8175 0.2673 1.9053 2.8486 -2.3347 -0.7792 -2.8486 -1.2931 -2.3347 -0.1939 -3.4339 2.0177 3.3446 0.9842 0.5939 -0.2597 -0.0592 1.2856 1.8861 2.525 3.3949 -0.1593 -3.4685 -0.981 -2.6468 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 13 14 14 14 15 16 16 19 20 25 26 27 9 10 19 20 15 17 16 17 25 18 18 26 23 23 27 28 28 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 980 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000100000000304081000000000000810000001E00180000000C0881980033C082020000AA03257254008204002100001CA800B044D8886022C0919184200860800248C8671080400E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-3-benzo[g]quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>)-2-[1-(2,6-dimethylphenyl)-2<I>H</I>-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[1-(2,6-dimethylphenyl)-2H-1,2,3,4-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16N6O/c1-12-6-5-7-13(2)19(12)27-20(24-25-26-27)18-21(28)23-17-11-15-9-4-3-8-14(15)10-16(17)22-18/h3-11H,1-2H3,(H,24,26)/b20-18- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAVGPQOWMATTFG-ZZEZOPTASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.13855916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H16N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)N2/C(=C\3/C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.13855916 28 0 0 0 1 1 0 0 1 -1