46158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 4 -1 6 1 7 1 8 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 12 12 13 14 15 15 15 16 16 16 11 6 6 7 7 10 12 16 22 23 24 11 13 15 11 14 13 14 17 18 19 20 21 25 26 27 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 22 23 24 25 26 27 0.5369 3.135 1.403 4.001 4.8671 2.269 4.001 2.0005 1.403 2.269 1.403 3.135 2.269 3.135 0.5369 2.8665 2.269 3.672 0.2269 0 0.8469 1.4636 1.6905 2.3105 3.1765 3.4035 2.5566 3 4.5 4.5 0 1.5 4 1 7.0369 1.5 3 2.5 1.5 1 2.5 1 7.5369 0.38 2.81 1.5369 0.69 0.4631 6.7269 7.5739 6.5 7 7.8469 8.0739 8 8 8 8 8 8 9 9 10 10 12 12 11 13 11 14 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00140000000C0C81980432C680504000810224424300820000202200208880056C8A0A262280D1D380300064C05108C807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methylammonium;2-methyl-4,6-dinitro-phenolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methylammonium;2-methyl-4,6-dinitrophenolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methylazanium;2-methyl-4,6-dinitrophenolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methylazanium;2-methyl-4,6-dinitrophenolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methylazanium;2-methyl-4,6-dinitro-phenolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methylammonium;2-methyl-4,6-dinitro-phenolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H6N2O5.CH5N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;1-2/h2-3,10H,1H3;2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TXDNNUKYTGLQBE-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.06987046 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C[NH3+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.06987046 16 0 0 0 0 0 0 0 2 -1