57468545 1 2 3 4 5 6 7 8 9 10 11 12 40 13 8 8 7 6 6 1 1 1 1 1 2 4 3 3 4 5 5 5 6 6 6 7 12 7 6 10 11 7 8 9 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 0 4.086 3.0369 3.903 5.635 4.769 3.903 5.1675 4.3705 6.172 5.635 2.5 1.9875 0 4 2.5 3.5 4 3.5 4.475 4.475 3.81 2.88 3.69 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 42.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 0000037180423000000010000100000000000000000000000000000000000000000000000000001E00100800000000C180040008004002000800009008000000000000000000808000000200000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C2H5NO2.Al.Zr/c3-1-2(4)5;;/h1,3H2,(H,4,5);; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZCCKEGPETLZCCA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.918266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C2H5AlNO2Zr Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(=O)O)N.[Al].[Zr] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(=O)O)N.[Al].[Zr] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.918266 7 0 0 0 0 0 0 0 3 -1