46157 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 28 29 30 31 32 33 34 35 36 37 38 39 56 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 4 -1 5 -1 8 -1 9 -1 12 1 13 1 14 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 17 17 17 18 19 20 20 21 21 22 23 24 25 26 27 28 28 28 29 29 29 18 19 12 13 12 13 14 15 14 15 22 23 24 25 18 20 28 19 21 29 22 23 24 30 25 31 26 27 26 27 32 33 34 35 36 37 38 39 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 38 39 5.4641 5.4641 4.5981 8.0622 2 6.3301 2.866 8.9282 5.4641 9.7942 3.732 7.1962 2.866 8.9282 4.5981 6.3301 5.4641 6.3301 4.5981 7.1962 5.4641 7.1962 3.732 8.0622 4.5981 8.0622 3.732 5.4641 6.3301 7.1962 6.001 8.5991 3.1951 5.7741 4.9272 5.1541 6.6401 6.8671 6.0201 0.5 1.5 0 0 -1.5 0 0 4.5 -4.5 3 -4.5 0.5 -1 3.5 -4 3 -1.5 2 -1 3.5 -2.5 1.5 -1.5 3 -3 2 -2.5 3.5 -1 4.12 -2.81 1.69 -2.81 4.0369 3.81 2.9631 -1.5369 -0.69 -0.4631 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 18 19 20 21 22 23 24 25 18 20 19 21 22 23 24 25 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 245 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 00000371C073BC00000000000000040000000000000000000000306000000000000000014000001E00040000000C0C81980032C680104000810224424300820000202200208800056C8A0A262280D1D380300064C05108C807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 barium(2+);2-methyl-4,6-dinitro-phenolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 barium(2+);2-methyl-4,6-dinitrophenolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 barium(2+);2-methyl-4,6-dinitrophenolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 barium(2+);2-methyl-4,6-dinitrophenolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 barium(2+);2-methyl-4,6-dinitro-phenolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 barium(2+);2-methyl-4,6-dinitro-phenolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C7H6N2O5.Ba/c2*1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2*2-3,10H,1H3;/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IPTLYQVVKJEQQW-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.944940 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10BaN4O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.58 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Ba+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Ba+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 229 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.944940 29 0 0 0 0 0 0 0 3 -1