5284553 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 5 -1 7 -1 9 -1 11 -1 13 1 14 1 15 1 16 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 12 17 17 17 18 18 19 19 20 20 13 17 14 18 15 19 16 20 13 13 14 14 15 15 16 16 18 19 21 20 22 23 24 25 26 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 17 1 18 19 21 1 1 18 2 20 17 22 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 3.732 6.3301 3.732 6.3301 2 2.866 8.0622 7.1962 2.866 4.5981 7.1962 5.4641 2.866 7.1962 3.732 6.3301 4.5981 5.4641 4.5981 5.4641 4.5981 5.4641 4.8101 5.2087 5.252 4.8535 0.25 -0.25 -1.75 1.75 0.25 -1.25 -0.25 1.25 -3.25 -3.25 3.25 3.25 -0.25 0.25 -2.75 2.75 -0.25 0.25 -1.25 1.25 0.37 -0.37 -1.8326 -1.1423 1.8326 1.1423 5 6 17 18 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718063BC00000000000000000000000000000000000000000000000000000000000000001A00040000000814A080020000000040000100000001000000000000000000000000000100000000000000000500000000004000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S)-2,3-dinitrooxy-1-(nitrooxymethyl)propyl] nitrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>)-1,3,4-trinitrooxybutan-2-yl] nitrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid [(1R,2S)-2,3-dinitrooxy-1-(nitrooxymethyl)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SNFOERUNNSHUGP-ZXZARUISSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.99822164 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6N4O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H]([C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.99822164 20 2 2 0 0 0 0 0 1 -1