57481175 1 2 3 4 5 6 7 8 9 10 11 13 8 8 6 6 1 1 1 1 1 1 1 4 2 2 3 3 4 4 4 5 5 4 10 5 11 5 6 7 8 9 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 1.586 0.5369 3.135 1.403 2.269 1.0044 1.8015 2.6675 1.8705 0 3.672 0 3.475 2.975 2.975 3.475 2.5 2.5 3.9499 3.9499 3.165 3.285 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 2 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 0000037180403000000010000000000000000000000000000000000000000000000000000000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C2H6O2.Al/c3-1-2-4;/h3-4H,1-2H2; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZGCRJUHMYQNRNZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 89.0183178 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C2H6AlO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 89.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CO)O.[Al] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CO)O.[Al] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 89.0183178 5 0 0 0 0 0 0 0 2 -1