46495021 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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 3 -1 6 1 7 1 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 19 20 20 21 21 22 22 23 17 6 7 6 7 12 13 9 17 27 19 18 23 14 15 17 15 16 14 16 24 25 26 19 20 28 21 29 22 30 23 31 32 2 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 9 -1 8 19 18 28 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 3.732 6.3301 2.866 7.1962 2 6.3301 2.866 5.4641 5.4641 5.4641 4.5981 5.4641 3.732 3.732 5.4641 4.5981 4.5981 6.3301 6.3301 7.1962 7.1962 6.3301 5.4641 3.1951 6.001 4.5981 6.001 6.8671 7.7331 7.7331 6.3301 4.9272 0 -4.5 -4.5 -3 -3 -3.5 -3.5 0 1 3 -1.5 -3 -3 -2 -2 -3.5 -0.5 2.5 1.5 3 4 4.5 4 -1.69 -1.69 -4.12 -0.31 1.19 2.69 4.31 5.12 4.31 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 18 20 21 22 18 23 14 15 15 16 14 16 20 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 464 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B8000000000000000000000000000000000000003C400000000000000001C000001E001C0000000C08C19E043CC0927A5000A903357757009280203502203AD8213864DA0820F2C0D5D1842108608800C8C9871C88008E00000040040000000000008008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitro-N-[(E)-2-pyridylmethyleneamino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitro-N-[(E)-2-pyridinylmethylideneamino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitro-<I>N</I>-[(<I>E</I>)-pyridin-2-ylmethylideneamino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitro-N-[(E)-2-pyridylmethyleneamino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H9N5O5/c19-13(16-15-8-10-3-1-2-4-14-10)9-5-11(17(20)21)7-12(6-9)18(22)23/h1-8H,(H,16,19)/b15-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AOXPIPLNHJRYIZ-OVCLIPMQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.06036840 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H9N5O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)C=NNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)/C=N/NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.06036840 23 0 0 0 1 1 0 0 1 -1