5353788 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 30 31 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 6 1 1 1 2 2 3 3 4 5 5 5 6 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 16 16 16 17 17 17 11 12 7 14 15 16 15 6 9 10 7 13 14 15 11 18 19 12 20 21 22 23 24 25 14 26 17 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 8 -1 14 15 3 4 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 30 31 3.4499 3.9499 2.181 3.7634 3.4499 3.4499 4.2589 2.3621 4.3159 2.5839 4.3159 2.5839 2.6409 2.9499 2.7688 2.5878 2 4.528 4.9265 1.9733 2.3718 4.9265 4.528 2.3718 1.9733 2.0512 3.0185 3.1018 1.4984 1.6356 2.5016 4.3965 -0.1424 -2.6739 -1.9694 2.3965 1.3965 0.8087 -0.9514 2.8965 2.8965 3.8965 3.8965 0.8087 -0.1424 -1.8649 -3.5875 -4.3965 2.3139 3.0042 3.0042 2.3139 3.7888 4.4791 4.4791 3.7888 1.0003 -4.0335 -3.2408 -4.0321 -4.8981 -4.7609 8 8 8 8 8 2 2 6 6 13 7 14 7 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B8000000000000000000000000000001600000002C0000000000000000018000001E000C0000000000E182062E8C12000400AB001137540410040002D2001000008B30001240000000000300000008009400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)methanimidate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-1-ethoxy-N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]methanimidate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>E</I>)-1-ethoxy-<I>N</I>-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-1-ethoxy-N-(3-morpholin-4-yl-1,2,3-oxadiazol-3-ium-5-yl)methanimidate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)formimidate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLFWDASMENKTKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.10150494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H14N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCO/C(=N/C1=C[N+](=NO1)N2CCOCC2)/[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.10150494 17 0 0 0 1 1 0 0 1 -1