646343 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 16 8 8 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 3 -1 4 1 1 1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 11 11 12 13 14 14 14 15 15 16 16 17 13 17 4 5 9 11 10 12 7 8 18 19 9 20 21 10 22 23 10 12 13 14 15 24 25 26 16 27 17 28 29 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 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 3.4782 5.3147 5.3147 5.3147 5.3147 7.7106 7.127 7.127 6.1808 6.1808 4.4487 4.4487 3.5827 3.5827 2.6691 2 2.5 8.1714 8.1714 7.6644 6.8759 6.8759 7.6644 3.2727 3.0457 3.8927 2.5402 1.3834 2.2478 1.8933 1.8988 -2.1012 0.8988 -1.1012 -0.1012 0.7035 -0.9059 0.3988 -0.6012 0.3988 -0.6012 0.8988 -1.1012 0.492 1.2352 2.1012 -0.5159 0.3135 1.0127 1.2704 -1.4729 -1.2152 -0.5643 -1.4112 -1.6382 -0.1144 1.1704 2.6676 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 9 11 13 15 16 13 17 9 11 10 12 10 12 15 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000400000000000000000000000000122000000200000000000000040018000001C04040000000808855000B20182100008850024424200830080200810688818000488082022A09111840008608000A888061000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-1-oxido-3-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5<I>H</I>-cyclopenta[b]pyrazin-4-ium 4-oxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-1-oxido-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-1-oxidanidyl-3-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-1-oxido-3-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12N2O2S/c1-8-12(11-6-3-7-17-11)14(16)10-5-2-4-9(10)13(8)15/h3,6-7H,2,4-5H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KQVCPEMIEXGLFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.06194880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C([N+](=O)C2=C(N1[O-])CCC2)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C([N+](=O)C2=C(N1[O-])CCC2)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.06194880 17 0 0 0 0 0 0 0 1 -1