70612790 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 11 8 8 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 1 1 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 31 15 5 7 8 16 6 17 18 9 10 19 20 21 22 23 24 12 25 13 26 12 13 14 27 28 15 29 30 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 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 6.001 3.135 4.001 1.403 2.269 2.269 1.403 0.5369 1.403 3.135 2.269 1.403 3.135 2.269 3.135 1.403 2.481 2.8796 0.783 1.403 2.023 0.8469 0 0.2269 0.866 3.672 0.866 3.672 2.0569 1.6584 3.672 3.715 7.62 6.12 1.62 2.12 3.12 0.62 2.12 3.62 3.62 5.12 4.62 4.62 6.12 6.62 2.24 1.5374 2.2277 0.62 0 0.62 2.6569 2.43 1.5831 3.31 3.31 4.93 4.93 6.7026 6.0123 7.93 8 8 8 8 8 8 6 6 9 10 11 11 9 10 12 13 12 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 179 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703020000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E40000000000000008000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16O2.Na/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H,13,14); InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NPMHWFQICRMXOD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.10479903 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H16NaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)CC(=O)O.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)CC(=O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.10479903 15 0 0 0 0 0 0 0 2 -1