15575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 6 6 6 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 5 5 5 6 6 6 7 7 7 4 5 4 4 6 7 8 9 10 11 12 13 14 1 1 1 2 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 3.732 2 2.866 2.866 4.5981 5.4641 4.5981 4.5981 5.7741 6.001 5.1541 3.9781 4.5981 5.2181 0.75 0.75 -0.75 0.25 0.25 0.75 -0.75 0.87 0.2131 1.06 1.2869 -0.75 -1.37 -0.75 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180423000000000000000000000000000000000000000000000000000000000000000001A00040000000814A080020200000040000100000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl nitrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl nitrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl nitrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl nitrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GAPFWGOSHOCNBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.042593085 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H7NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)O[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)O[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.042593085 7 0 0 0 0 0 0 0 1 -1