56642949 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 32 33 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 16 16 16 17 17 17 4 32 5 7 33 8 11 13 14 13 15 12 9 10 12 18 19 20 21 22 23 13 24 25 15 16 17 26 27 28 29 30 31 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 -1 3 12 8 25 1 1 11 4 24 13 6 5 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 27 28 29 30 31 32 33 6.0554 3.7601 9.8596 6.2633 3.7601 4.2601 8.9086 7.2144 7.5234 6.9053 5.5202 8.1654 4.5691 2.9511 3.2601 2 2.6723 6.9337 7.715 8.113 7.495 6.7137 6.3157 5.649 8.2943 2.1916 1.4103 1.8084 2.1707 2.3079 3.1739 6.5161 10.3204 -1.2521 1.6739 -0.016 -0.274 0.6739 -0.8649 -0.3251 0.035 -0.916 0.9861 0.3952 0.3441 0.0861 0.0861 -0.8649 0.3952 -1.6739 -1.1076 -1.5057 -0.7244 1.1777 1.5758 0.7945 1.0016 0.9505 0.9848 0.5868 -0.1945 -1.3095 -2.1755 -2.0384 -1.667 -0.4309 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B000000000000000000000000000000100000000000000000000000000000000001C00040800000C88C10004030002100000A001102744000000000002002000003800000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-ylidene)methyl]-hydroxy-amino]-2-methyl-propanal oxime IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1E)-2-[[(E)-(4,5-dimethyl-1-oxido-2-imidazol-1-iumylidene)methyl]-hydroxyamino]-2-methylpropanal oxime IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2-ylidene)methyl]-<I>N</I>-[(1<I>E</I>)-1-hydroxyimino-2-methylpropan-2-yl]hydroxylamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2-ylidene)methyl]-N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]hydroxylamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(4,5-dimethyl-1-oxidanidyl-imidazol-1-ium-2-ylidene)methyl]-N-[(1E)-1-hydroxyimino-2-methyl-propan-2-yl]hydroxylamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-ylidene)methyl]-hydroxy-amino]-2-methyl-propionaldoxime InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H16N4O3/c1-7-8(2)14(17)9(12-7)5-13(16)10(3,4)6-11-15/h5-6,15-16H,1-4H3/b9-5+,11-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HJYGMZBOFJUSAX-MPEOSAONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.12224039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H16N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CN(C(C)(C)C=NO)O)[N+](=C1C)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=N/C(=C\N(C(C)(C)/C=N/O)O)/[N+](=C1C)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.12224039 17 0 0 0 2 2 0 0 1 -1