8577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 2 -1 3 -1 6 -1 8 1 9 1 10 1 11 1 1 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 13 13 14 14 16 17 15 8 9 8 9 10 10 12 13 14 20 21 22 23 15 16 15 17 16 17 18 19 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 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 0.866 3.4641 0.866 1.732 0 4.3301 5.1962 2.5981 0.866 4.3301 2.5981 2.5981 1.732 3.4641 1.732 3.4641 2.5981 4.001 2.5981 3.135 2.0611 2.2881 2.9081 3 4.5 0 4.5 1.5 0 1.5 4 1 1 7.0369 3 1.5 1.5 2.5 2.5 1 2.81 0.38 7.3469 6.7269 7.5739 6.5 8 8 8 8 8 8 12 12 13 13 14 14 15 16 15 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 000003718063B800000000000000000000000000000000000000300000000000000000010000001E0014000000080C81900030C680104000810024424300820000202200208800056C8A0A262280D1D380300064C05108C807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;2,4,6-trinitrophenolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;2,4,6-trinitrophenolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;2,4,6-trinitrophenolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;2,4,6-trinitrophenolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanium;2,4,6-trinitrophenolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonium;picrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PADMMUFPGNGRGI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.02364854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6N4O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.13 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-])[N+](=O)[O-].[NH4+] 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-])[N+](=O)[O-].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 162 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.02364854 17 0 0 0 0 0 0 0 2 1