11763 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 6 6 6 6 6 6 6 1 1 1 1 1 1 -1 3 -1 5 -1 7 1 8 1 9 1 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 14 14 15 16 16 16 7 7 8 8 9 9 11 12 13 11 14 16 12 13 15 15 17 18 19 20 21 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 2 2.866 5.4641 3.732 7.1962 6.3301 2.866 4.5981 6.3301 3.732 3.732 4.5981 5.4641 4.5981 5.4641 2.866 4.5981 6.001 2.556 2.3291 3.176 -0.25 1.25 1.75 1.75 -0.25 1.25 0.25 1.25 0.25 -1.25 -0.25 0.25 -0.25 -1.75 -1.25 -1.75 -2.37 -1.56 -1.2131 -2.06 -2.2869 8 8 8 8 8 8 10 10 11 12 13 14 11 14 12 13 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 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 0000037180633800000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180032C08010400081022442430082000020020028880000748A08602280D1D180200060808008C8071080000E08000040040200201000008008040040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-2,3,4-trinitro-benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-2,3,4-trinitrobenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-2,3,4-trinitrobenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-2,3,4-trinitro-benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-methyl-2,3,4-trinitro-benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H5N3O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h2-3H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FPKOPBFLPLFWAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 227.017835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H5N3O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 227.1311 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 138 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 227.017835 16 0 0 0 0 0 0 0 1 1