70431349 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 11 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 8 9 12 13 28 16 29 16 8 10 12 11 17 10 14 15 16 18 12 13 19 20 21 22 23 24 25 26 27 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 11 17 1 1 10 7 16 9 18 2 1 11 8 12 13 19 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 4.069 2.7333 1.404 0.4375 3.7088 5.3561 3.1179 3.1179 4.6567 4.069 2.1096 2.1096 1.404 5.4658 5.4658 4.378 2.9866 3.6305 1.5366 1.9126 1.1431 5.8302 5.9673 5.1013 5.1013 5.9673 5.8302 0 3.9004 3.9019 6.8711 1.8802 4.0487 0.5897 1.1249 2.5929 3.5929 3.0929 2.2839 3.597 2.5887 4.3056 3.6807 2.5051 1.3328 4.4327 1.8454 3.3603 4.6602 4.868 3.1791 4.0451 4.1822 2.0035 2.1407 3.0067 4.488 0 6 6 5 8 10 11 17 16 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723820400000000000000000000000580160000000000000000580000000000000001E04000800000D28E5C00682080300020808000190180000000040001000000188000002101C200020044000062600B000000000000800000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H13NO4S.Na/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9;/h4-5,7,11H,3H2,1-2H3,(H,13,14);/t4-,5+,7-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IDURRYZTQFINPS-PKLNKYFDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.04629835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H13NNaO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)CO)C(=O)O)C.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)CO)C(=O)O)C.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.04629835 16 3 3 0 0 0 0 0 2 -1