57464607 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 6 6 6 6 6 6 6 1 1 1 1 1 -1 3 -1 5 -1 7 1 8 1 9 1 16 2 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 15 16 16 7 7 8 8 9 9 10 12 13 11 12 13 16 14 15 15 17 18 19 20 1 2 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 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 3.732 5.4641 2 2.866 6.3301 7.1962 4.5981 2.866 6.3301 4.5981 5.4641 3.732 5.4641 3.732 4.5981 6.3301 3.1951 4.5981 6.8671 6.3301 2.25 2.25 0.25 1.75 -2.25 -0.75 1.75 0.75 -1.25 0.75 0.25 0.25 -0.75 -0.75 -1.25 0.75 -1.06 -1.87 0.44 1.37 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180633800000000000000000000000000000000000000300000000000000000010000001C00040000000C0881180030C08010400081022442430082000020020028880000748A08602280D0D180200060808008C8071080000E00008040040200200001008008040040000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H4N3O6/c1-4-5(8(11)12)2-3-6(9(13)14)7(4)10(15)16/h2-3H,1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VEVSQBBYKQYWAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.01000986 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H4N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [CH2]C1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [CH2]C1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.01000986 16 0 0 0 0 0 0 0 1 -1