10271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -1 2 -1 5 -1 8 1 9 1 10 1 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 13 14 14 15 16 8 9 8 9 10 10 11 19 20 12 13 14 12 13 15 16 15 16 17 18 1 1 2 2 1 2 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 7.1962 2 6.3301 2.866 3.732 5.4641 4.5981 6.3301 2.866 4.5981 4.5981 5.4641 3.732 4.5981 5.4641 3.732 6.001 3.1951 5.135 4.0611 0.595 0.595 2.095 2.095 -2.405 -2.405 2.095 1.095 1.095 -1.905 1.095 0.595 0.595 -0.905 -0.405 -0.405 -0.715 -0.715 2.405 2.405 8 8 8 8 8 8 11 11 12 13 14 14 12 13 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 293 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 000003718063B800000000000000000000000000000000000000300000000000000000010000001C0014000000080881100030C08050400081002442430082000020020020880000748A08602280D1D180200060808008C8071000000000008000040000200001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitroaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitroaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitroaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitroaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,6-trinitroaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 picrylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IAHOUQOWMXVMEH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.01308386 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H4N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.01308386 16 0 0 0 0 0 0 0 1 1