52921562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 10 11 6 10 8 12 19 12 6 8 9 7 13 8 14 15 11 12 11 16 17 18 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 5 7 13 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.866 5.446 2 3.732 3.732 3.732 4.7403 4.7403 2.866 2 2 2.866 3.9504 4.7386 5.3603 1.3894 1.788 1.4631 2 -2.06 0.1527 1.44 1.44 -0.56 -1.56 -1.5641 -0.5559 -0.06 -1.56 -0.56 0.94 -2.3815 -2.1841 -1.565 -1.4523 -2.1426 -0.25 2.06 6 6 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 286 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 1 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 0000037180623000400000000000000000000000580000000000200000000000100000000000001E04000800000808C5C004800803000208880025D25800000000400210000801880040020408200020041000000600B011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>R</I>)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H7NO3S/c9-5-3-6-8(5)4(7(10)11)1-2-12-6/h1,6H,2-3H2,(H,10,11)/t6-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKWLIQXIPRUIDU-ZCFIWIBFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 185.01466426 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H7NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 185.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C(N2C(S1)CC2=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=C(N2[C@H](S1)CC2=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 185.01466426 12 1 1 0 0 0 0 0 1 -1