68792 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 16 19 9 13 7 7 8 10 11 8 12 10 9 20 21 12 22 23 24 25 14 15 17 26 18 27 17 18 28 29 30 31 32 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 30 31 32 2.866 2.866 4.4131 5.8144 4.5411 2.923 4.8198 3.732 3.732 4.232 5.4921 3.232 2.866 3.732 2 2.866 3.732 2 2 3.9441 4.3426 5.3005 6.0818 5.6837 2.8676 4.269 1.4631 4.269 1.4631 1.69 1.4631 2.31 -4.1307 -0.1307 4.6307 3.6126 1.9571 1.9571 3.7172 1.3693 0.3693 2.9081 1.6481 2.9081 -1.1307 -1.6307 -1.6307 -3.1307 -2.6307 -2.6307 -4.6307 -0.2133 0.477 1.0584 1.4565 2.2377 3.4097 -1.3207 -1.3207 -2.9407 -2.9407 -4.0938 -4.9407 -5.1676 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 10 13 13 14 15 16 16 8 10 8 12 12 14 15 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C073300040000000000000000000000000016000000030000000000000000001C000001E04040000000804E1D306BFB7971C5408A1003267670402882D313AB029C8181E388A8E6E22A4391A933820ACC09398A8278040000000800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitro-imidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[[4-(methylthio)phenoxy]methyl]-5-nitroimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitro-imidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-2-[[4-(methylthio)phenoxy]methyl]-5-nitro-imidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MIWWSGDADVMLTG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.06776246 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H13N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.06776246 19 0 0 0 0 0 0 0 1 1