6954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 2 -1 3 -1 6 -1 8 1 9 1 10 1 1 1 2 3 4 5 6 7 8 9 10 11 11 12 12 14 14 15 16 13 19 8 9 8 9 10 10 11 12 14 13 15 13 16 15 16 17 18 1 1 1 1 2 2 1 2 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 4.5981 7.1962 2 6.3301 2.866 3.732 5.4641 6.3301 2.866 4.5981 5.4641 3.732 4.5981 4.5981 5.4641 3.732 6.001 3.1951 5.135 2.095 0.595 0.595 2.095 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 2.405 8 8 8 8 8 8 11 11 12 12 14 14 13 15 13 16 15 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037100633800000000000000000000000000000000000000300000000000000000010000001E0004080000080C81900030C680104200810024424300820000202200208800056C8A0A262292D1D380700064C05108D807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 picric acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,6-trinitrophenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,6-trinitrophenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,6-trinitrophenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 picric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OXNIZHLAWKMVMX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.997099 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H3N3O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 229.10392 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 158 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 228.997099 16 0 0 0 0 0 0 0 1 3