8490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 1 1 1 1 1 1 1 -1 2 -1 3 -1 10 1 11 1 12 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 13 13 14 14 15 15 12 11 10 12 11 10 10 14 15 11 13 15 12 13 14 16 17 18 19 20 21 1 1 1 2 2 2 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 6.3301 2.866 5.4641 7.1962 2 3.732 4.5981 3.732 5.4641 4.5981 2.866 6.3301 4.5981 5.4641 3.732 4.1996 4.9966 6.0747 5.6762 3.52 3.1215 -2.25 -2.25 2.25 -0.75 -0.75 2.25 0.75 -0.75 -0.75 1.75 -1.25 -1.25 -1.25 0.25 0.25 -1.725 -1.725 0.1423 0.8326 0.8326 0.1423 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 229 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 000003718043B8000000000000000000000000000000000000002C00000000000000000000000014000C00000000000000040100020040000100000001000000000000000400000800008000000000000000000800000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3,5-trinitro-1,3,5-triazinane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3,5-trinitro-1,3,5-triazinane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3,5-trinitro-1,3,5-triazinane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3,5-trinitro-1,3,5-triazinane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3,5-trinitro-1,3,5-triazinane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XTFIVUDBNACUBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 222.034882 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C3H6N6O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 222.11634 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 147 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 222.034882 15 0 0 0 0 0 0 0 1 1