18530782 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 11 8 8 8 8 8 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 4 -1 9 1 1 2 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 20 22 31 9 9 22 8 10 26 11 13 12 14 15 19 13 23 17 18 24 16 25 20 22 18 27 28 21 29 21 30 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 8 -1 7 11 19 15 2 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 3.4826 0 2.5981 6.9282 5.1962 0.866 4.3301 3.4641 6.0622 5.1962 2.5981 5.1962 6.0622 6.0622 2.5981 1.732 6.9282 6.9282 1.732 0.866 0.866 1.732 4.6592 6.0622 3.135 4.3301 7.4651 7.4651 1.732 0.3291 2.5981 0 7.5 9 2.5 2.5 9 6 5.5 3 5.5 6 4.5 4 6 7 7.5 4.5 5.5 5.5 7 6 8.5 4.19 6.62 7.31 6.62 4.19 5.81 4.88 5.69 9.62 8 8 8 8 8 8 10 10 12 13 14 17 12 14 13 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733820000000000000000000000000000000000000304000000000000000010000001E001C0800000C0C81900030C880724200A903A4F24B009204002002003888011064DA08243688D1D180700064B80008D9871000000000000000040000000000000008000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H9N3O5.Na/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21;/h1-7,14H,(H,18,19);/b15-9-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SDZKWTVTYNFUQK-SOCRLDLMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.04398968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H9N3NaO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)[N+](=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.04398968 22 0 0 0 1 1 0 0 2 -1