7434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 -1 2 -1 3 -1 7 1 8 1 9 1 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 13 14 15 7 8 9 7 8 9 10 11 12 13 14 13 15 14 15 16 17 18 1 1 1 2 2 2 1 1 1 2 1 1 2 2 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 5.4641 2 6.3301 3.732 2.866 7.1962 4.5981 2.866 6.3301 4.5981 3.732 5.4641 3.732 5.4641 4.5981 3.1951 6.001 4.5981 2.25 -0.75 -2.25 2.25 -2.25 -0.75 1.75 -1.25 -1.25 0.75 -0.75 -0.75 0.25 0.25 -1.25 0.56 0.56 -1.87 8 8 8 8 8 8 10 10 11 11 12 12 13 14 13 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 229 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 0000037100633800000000000000000000000000000000000000300000000000000000010000001C0004000000080881100030C08010400081002442430082000020020020880000648A08202280D1D180200060800008C8071000000000000000040000000000000008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trinitrobenzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trinitrobenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trinitrobenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trinitrobenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trinitrobenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,5-trinitrobenzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UATJOMSPNYCXIX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.00218482 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H3N3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.00218482 15 0 0 0 0 0 0 0 1 -1