4510 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 8 8 8 7 7 7 6 6 6 1 1 1 1 1 4 -1 6 -1 7 -1 10 1 11 1 12 1 1 1 2 2 3 3 4 5 6 7 8 9 13 13 13 14 14 15 15 10 13 11 14 12 15 10 10 11 12 11 12 14 15 16 17 18 19 20 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 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 6.3301 3.732 4.5981 8.0622 7.1962 2 3.732 2.866 5.4641 7.1962 2.866 4.5981 5.4641 4.5981 5.4641 5.4641 4.9966 4.1996 5.6762 6.0747 1.25 0.75 -0.75 1.25 -0.25 0.75 -2.25 2.25 -2.25 0.75 1.25 -1.75 0.75 1.25 -0.25 1.37 1.725 1.725 -0.8326 -0.1423 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 219 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180433C00000000000000000000000000000000000000000000000000000000000000001A00040000000814A080020000000040000100000001000000000000000000000000000100000000000000000100000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,3-dinitrooxypropyl nitrate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 nitric acid 1,3-dinitrooxypropan-2-yl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dinitrooxypropan-2-yl nitrate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-dinitrooxypropan-2-yl nitrate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 nitric acid 2,3-dinitrooxypropyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SNIOPGDIGTZGOP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 227.002579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C3H5N3O9 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 227.0865 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 165 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 227.002579 15 0 0 0 0 0 0 0 1 1