13567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 5 5 5 5 6 6 6 7 7 8 8 8 4 7 4 4 6 7 9 10 8 11 12 13 14 15 16 17 1 1 1 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 3.732 2 2.866 2.866 5.4641 6.3301 4.5981 7.1962 5.8626 5.0656 5.9316 6.7287 4.1996 4.9966 7.5062 7.7331 6.8862 0.75 0.75 -0.75 0.25 0.75 0.25 0.25 0.75 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 0.2131 1.06 1.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000000000000000000000000000000000000000000000000000000000000000001A00040000000800A080020200000040000100000001000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl nitrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl nitrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl nitrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl nitrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nitric acid butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QQHZPQUHCAKSOL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.058243149 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H9NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 119.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCO[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCO[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 2021.10.14 119.058243149 8 0 0 0 0 0 0 0 1 -1