57511178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 6 6 6 6 4 1 1 1 1 1 1 1 10 3 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 16 9 17 8 9 6 14 15 7 8 11 9 12 13 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 7 8 11 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.8671 0.5369 4.001 1.403 3.135 3.135 2.269 4.001 1.403 2.452 3.672 2.6675 1.8705 2.5981 3.672 5.404 0 1.31 1.81 2.81 0.31 0.31 1.31 1.81 1.81 1.31 4.81 1 2.2849 2.2849 0 0 1.62 1.5 5 6 5 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623800000040000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7NO4.Be/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/t2-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WAEZHMBRKSECRK-DKWTVANSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.0496908 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H7BeNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [Be].C(C(C(=O)O)N)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [Be].C([C@@H](C(=O)O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.0496908 10 1 1 0 0 0 0 0 2 -1