54705922 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 16 16 17 17 18 18 19 20 20 21 13 29 12 6 6 7 9 12 15 8 11 10 14 10 17 18 13 16 15 15 19 22 19 23 20 24 21 25 26 21 27 28 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 2 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 4.4638 3.0366 2.6984 2 4.7967 2.8068 5.6057 6.4147 5.1057 6.1057 5.5128 3.8387 4.5646 7.271 3.7218 6.4165 4.5711 6.6404 7.2719 5.0849 6.1265 7.8127 6.447 3.9511 7.2604 7.814 4.7728 6.4386 4.9668 -2.7199 0.5195 -2.51 -0.925 0.3313 -1.5159 -0.2565 0.3313 1.2824 1.2824 -1.294 -0.0776 -1.725 -0.1997 -1.1127 -1.7396 2.1763 2.1763 -1.2072 3.0824 3.0824 0.1021 -2.3589 2.1691 2.1691 -1.5081 3.6181 3.6181 -3.0824 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 7 7 8 8 9 9 10 11 11 12 13 14 16 17 18 20 7 9 12 8 11 10 14 10 17 18 13 16 15 15 19 19 20 21 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073380000000000000000000000000000016000000030608000000000005881FC00001E00040800000C0C819E0030C0F31C5200A90325725700828020212220289820B06CD80866E2C0919194700866C401C8D90790C0F00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H8N2O4/c18-14-10-6-3-5-9-8-4-1-2-7-11(8)16(12(9)10)15(19)13(14)17(20)21/h1-7,18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJAHWDJRLLCZFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.04840674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H8N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.04840674 21 0 0 0 0 0 0 0 1 -1