17596 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 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 2 -1 3 -1 4 -1 13 1 14 1 15 1 16 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 17 17 18 18 19 19 20 20 13 14 15 16 13 14 15 16 13 17 18 14 17 19 15 18 20 16 19 20 21 22 23 24 25 26 27 28 1 1 1 1 2 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 7.1858 4.6504 5.1983 2 7.8487 3.0502 6.7985 2.6628 6.1314 4.4243 5.4243 3.7172 7.0553 4.0417 5.807 2.7934 5.4243 6.1314 3.7172 4.4243 5.9613 5.2639 6.4414 6.7303 3.4072 3.1184 3.8874 4.5848 1.8741 2.9243 -2.9243 -0.2739 0.2739 2.2615 -2.2615 -1.8741 0.5 1.2071 -1.2071 -0.5 0.8827 2.131 -2.131 -0.8827 1.2071 -0.5 0.5 -1.2071 1.5171 1.806 -1.0369 -0.3395 1.0369 0.3395 -1.5171 -1.806 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 322 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 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 00000371C063FC000000000000000000000000000000000000000000000000001600000000000014000C00000000000000040100020040000100000001000000000000000400000800008000000000000000000800000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5,7-tetranitro-1,3,5,7-tetrazocane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5,7-tetranitro-1,3,5,7-tetrazocane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5,7-tetranitro-1,3,5,7-tetrazocane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5,7-tetranitro-1,3,5,7-tetrazocane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5,7-tetranitro-1,3,5,7-tetrazocane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5,7-tetranitro-1,3,5,7-tetrazocane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UZGLIIJVICEWHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.04650924 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H8N8O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1N(CN(CN(CN1[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 C1N(CN(CN(CN1[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 2021.10.14 196 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.04650924 20 0 0 0 0 0 0 0 1 -1