18286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 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 10 11 11 11 12 12 12 13 13 14 14 15 15 7 8 9 7 8 9 13 14 15 16 19 20 17 21 22 18 23 24 16 17 16 18 17 18 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 21 22 23 24 6.3301 5.4641 2.866 7.1962 3.732 2 6.3301 4.5981 2.866 6.3301 4.5981 2.866 5.4641 4.5981 3.732 5.4641 4.5981 3.732 6.8671 6.3301 4.0611 5.135 2.866 2.3291 -2.095 2.405 -2.095 -0.595 2.405 -0.595 -1.095 1.905 -1.095 0.905 -2.095 0.905 -0.595 0.905 -0.595 0.405 -1.095 0.405 0.595 1.525 -2.405 -2.405 1.525 0.595 8 8 8 8 8 8 13 13 14 14 15 15 16 17 16 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 000003718063B800000000000000000000000000000000000000300000000000000000010000000C0014000000080801100000C08050400081000440430082000020000020880000548A08602280D0D180200060808008C8071000000000008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3,5-triamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3,5-triamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3,5-triamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3,5-triamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitrobenzene-1,3,5-triamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-diamino-2,4,6-trinitro-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDFUJAMTCCQARF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.03488193 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6N6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 216 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.03488193 18 0 0 0 0 0 0 0 1 -1