6721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 3 -1 5 -1 6 -1 9 1 10 1 11 1 1 1 2 2 3 4 5 6 7 8 9 10 11 12 12 13 13 14 14 17 15 19 16 20 9 9 10 11 10 11 12 13 14 15 16 16 17 15 17 18 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.866 6.3301 5.4641 3.732 6.3301 2.866 7.1962 2 4.5981 6.3301 2.866 4.5981 5.4641 3.732 3.732 5.4641 4.5981 4.5981 2.3291 6.8671 0.75 0.75 2.25 2.25 -2.25 -2.25 -0.75 -0.75 1.75 -1.25 -1.25 0.75 -0.75 -0.75 0.25 0.25 -1.25 -1.87 0.44 0.44 8 8 8 8 8 8 12 12 13 13 14 14 15 16 16 17 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0000037100633C00000000000000000000000000000000000000300000000000000000010000001E0004080000080C81900030C680104200810024424300820000202200208800056C8A0A272292D0D380700065C05508D807B060040000400008040010000080001008002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitroresorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IXHMHWIBCIYOAZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.99201406 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H3N3O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1[N+](=O)[O-])O)[N+](=O)[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-])O)[N+](=O)[O-])O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.99201406 17 0 0 0 0 0 0 0 1 1