4921319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 2 -1 4 -1 6 1 8 1 1 1 2 3 4 5 6 7 7 7 8 9 9 10 10 12 12 13 14 11 19 6 6 8 8 9 10 17 18 12 11 13 11 14 13 14 15 16 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.5981 2 2.866 3.732 5.4641 2.866 6.3301 4.5981 3.732 5.4641 4.5981 4.5981 3.732 5.4641 3.1951 6.001 6.8671 6.3301 5.135 2.095 0.595 2.095 -2.405 -2.405 1.095 1.095 -1.905 0.595 0.595 1.095 -0.905 -0.405 -0.405 -0.715 -0.715 0.785 1.715 2.405 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 6 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 0000037180633800000000000000000000000000000000000000300000000000000000010000001E0014080000080C81900030C680504200810024424300820000202200208800056C8A0A262292D1D380700064D05108D807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4,6-dinitrophenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4,6-dinitrophenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4,6-dinitrophenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-4,6-dinitro-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4,6-dinitro-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QXYMVUZOGFVPGH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 199.02292027 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H5N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 199.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 199.02292027 14 0 0 0 0 0 0 0 1 -1