11732527 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 -1 3 -1 4 -1 5 -1 9 -1 10 -1 11 -1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 22 22 23 23 24 24 25 25 26 27 28 29 15 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 25 26 27 28 23 24 25 26 27 26 28 27 28 29 29 29 30 1 2 1 1 1 2 2 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 30 3.2247 2 2.7071 5.1213 2.207 2 6.0873 2.207 5.515 4.419 6.573 6.173 3.341 7.073 2.9659 2.9659 5.3801 3.073 5.173 4.1602 6.073 3.673 3.673 4.673 4.073 4.673 4.073 5.073 5.073 5.5114 -2.5176 -1.8105 1.8285 -2.5176 0.0555 1.1214 -2.2587 -0.9446 1.9612 2.5176 -1.3106 1.0215 2.1252 -0.4445 -1.5517 0.8626 -1.5516 -0.4445 1.0215 1.5516 -0.4445 -0.8445 0.1555 -0.8445 -0.4445 0.1555 0.5555 -0.4445 0.5555 0.9939 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003710073BC0000000000000000000000000060C000000000000000000000000000000000001C00040000000D8881000000000010400001000000030000000000000020000000000000400200C0000000000000000000011080800E80000000000000009001008008240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7-heptanitrocubane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7-heptanitrocubane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7-heptanitrocubane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7-heptanitrocubane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7-heptanitrocubane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7-heptanitrocubane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(15(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GUPWSTKEIMSQHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.95814773 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8HN7O14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 321 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.95814773 29 0 0 0 0 0 0 0 1 -1