9570327 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 33 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 6 -1 8 -1 10 1 12 1 14 1 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 15 15 15 16 17 18 18 19 20 22 22 23 23 24 25 26 16 33 22 24 21 10 10 12 12 14 14 17 13 21 29 19 26 24 16 18 21 17 20 19 27 20 28 23 26 25 30 25 31 32 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 13 -1 11 26 22 32 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 33 2.866 7.1391 3.732 2.866 2 6.3301 7.1962 7.0112 8.4124 2.866 5.4641 6.3301 5.4641 7.4179 4.5981 3.732 3.732 5.4641 5.4641 4.5981 4.5981 6.3301 5.5211 6.8301 5.8301 6.3301 6.001 4.5981 6.001 4.9315 5.4657 6.8671 2.3291 -2.1307 2.4571 -0.6307 -5.1307 -3.6307 -5.1307 -3.6307 5.1307 4.1126 -4.1307 -0.6307 -4.1307 0.3693 4.2172 -2.1307 -2.6307 -3.6307 -2.6307 -3.6307 -4.1307 -1.1307 1.8693 2.4571 3.4081 3.4081 0.8693 -2.3207 -4.7507 -0.9407 2.2655 3.9097 0.5593 -2.4407 8 8 8 8 8 8 8 8 8 8 8 2 2 15 15 16 17 18 19 22 23 24 22 24 16 18 17 20 19 20 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718073BC0000000000000000000000000000012000000030000000000000000001C000001E001C0800000C0CC1980430C680724640A902B57353049208002C22003A8801276CDA0E26B696F5DB8A7960E6E85108F987BCC8208E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-3,5-dinitro-N-[(E)-(5-nitro-2-furyl)methyleneamino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-3,5-dinitro-N-[(E)-(5-nitro-2-furanyl)methylideneamino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-3,5-dinitro-<I>N</I>-[(<I>E</I>)-(5-nitrofuran-2-yl)methylideneamino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-3,5-dinitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dinitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-oxidanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-3,5-dinitro-N-[(E)-(5-nitro-2-furyl)methyleneamino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XXUXXCZCUGIGPP-WLRTZDKTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.02437682 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H7N5O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.02437682 26 0 0 0 1 1 0 0 1 -1