70637531 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 12 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 26 12 6 7 9 13 7 8 10 14 8 11 12 15 16 17 18 10 19 20 21 22 23 24 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 6 7 9 13 3 1 5 7 8 10 14 3 1 6 4 8 11 12 3 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 2.6206 0.5423 1.382 3.6468 3.9056 2.274 3.169 1.932 5.0457 5.3045 2.4649 1.3994 3.6648 3.8916 3.4868 2.5558 1.7377 1.3463 4.8508 5.6397 5.8985 5.4994 1.8562 2.5832 3.0735 0 0 4.9068 3.392 5.4686 6.4346 4.8766 7.4172 5.8163 4.9598 5.9257 3.895 4.3918 4.8489 5.8147 7.9495 7.5091 6.4051 5.6131 4.3712 4.782 5.748 6.5143 3.7767 3.2864 4.0133 4.6062 3 3 3 4 5 6 9 10 11 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000020000000000000000000000183000000300000000000000000000000001A00000800000F0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8F08F80000000000000000000040000200001000008000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H14O2.Mg/c1-9(8(10)11)5-6-2-3-7(9)4-6;/h6-7H,2-5H2,1H3,(H,10,11); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDZIZVPUKYPDOA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.0844214 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H14MgO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.51 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC2CCC1C2)C(=O)O.[Mg] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC2CCC1C2)C(=O)O.[Mg] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.0844214 12 3 0 3 0 0 0 0 2 -1