25352 1 2 3 4 5 6 8 8 8 8 7 7 1 -1 2 -1 5 1 6 1 1 2 3 4 5 5 6 5 6 6 1 1 2 2 1 1 5 255 1 2 3 4 5 6 2 4.5981 2.866 3.732 2.866 3.732 0.25 -0.25 -1.25 1.25 -0.25 0.25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371000338000000000000000000000000000000000000000000000000000000000000000000000C00000000000000000000000040000100000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/N2O4/c3-1(4)2(5)6 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WFPZPJSADLPSON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 91.98580649 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 92.011 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [N+](=O)([N+](=O)[O-])[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [N+](=O)([N+](=O)[O-])[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 91.98580649 6 0 0 0 0 0 0 0 1 -1