6518 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 5 -1 6 -1 7 -1 8 -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 17 18 18 19 19 20 20 21 21 13 18 14 19 15 20 16 21 13 14 15 16 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 5.4641 7.1962 3.732 5.4641 5.4641 8.9282 2 5.4641 6.9641 8.0622 2.866 3.9641 5.9641 8.0622 2.866 4.9641 5.4641 5.9641 6.3301 4.5981 4.9641 6.439 6.439 6.7287 5.9316 4.1996 4.9966 4.4892 4.4892 -1.732 0 -0 1.732 -3.4641 -0 -0 3.4641 -2.5981 1.5 -1.5 2.5981 -2.5981 0.5 -0.5 2.5981 0 -0.866 0.5 -0.5 0.866 -1.2646 -0.4675 0.9749 0.9749 -0.9749 -0.9749 1.2646 0.4675 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 311 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C063BC00000000000000000000000000000000000000000000000000000000000000001A00040000000E00A080020000000040000100000001000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TZRXHJWUDPFEEY-UHFFFAOYSA-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 2021.10.14 316.01387170 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8N4O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[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 2021.10.14 316.01387170 21 0 0 0 0 0 0 0 1 3