16195593 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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 14 14 14 16 17 18 20 20 20 19 21 9 9 11 17 12 18 17 21 23 19 21 27 13 15 28 29 12 13 16 15 15 16 20 22 18 19 24 25 26 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 3.7817 2 8.1387 6.4068 5.5301 5.5301 3.7702 2.8641 7.2785 9.0602 6.3961 6.3961 7.2901 8.1962 8.1962 7.2901 4.6641 4.6641 3.7702 9.0602 2.8641 7.2829 3.7773 8.7482 9.596 9.3723 2.3284 9.5984 9.0579 -2.2896 0.7692 2.2896 2.2696 0.745 -1.255 0.7797 -0.7758 1.7796 0.7692 0.245 -0.755 0.7797 -0.7758 0.2658 -1.2896 0.245 -0.755 -1.2896 -1.2791 0.2658 -1.9096 1.3996 -1.8149 -1.5912 -0.7434 -1.0879 0.4612 1.3892 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 11 11 12 13 14 14 17 18 11 17 12 18 17 21 19 21 12 13 16 15 15 16 18 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 494 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B8000000000000000000000000000000000000003C5880000000000000B1F000001E00140000000C08819E0033F0B2D85000A9032772770082802D271220219821B074DA8860EAC0D1F19424886885A2C8C8671080000E08008040040200201001008008040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-amino-7-methyl-9-nitro-1<I>H</I>-benzo[g]pteridine-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-azanyl-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H8N6O4/c1-3-2-4-6(8(5(3)12)17(20)21)14-9-7(13-4)10(18)16-11(19)15-9/h2H,12H2,1H3,(H2,14,15,16,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XGBHHSJBHHCUHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06070276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H8N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C(=C1N)[N+](=O)[O-])N=C3C(=N2)C(=O)NC(=O)N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C(=C1N)[N+](=O)[O-])N=C3C(=N2)C(=O)NC(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06070276 21 0 0 0 0 0 0 0 1 -1