57548556 1 2 3 4 5 6 7 8 9 10 8 8 7 6 6 5 1 1 1 1 6 3 1 1 2 3 3 3 4 4 4 5 10 5 4 8 9 5 6 7 1 1 2 1 1 1 1 1 1 4 3 6 5 7 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 5.135 4.269 2.5369 3.403 4.269 3.403 3.403 2 2.5369 5.672 -0.25 1.25 0.25 -0.25 0.25 -1.25 0.37 -0.06 0.87 0.06 6 4 3 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 64.6 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 0000037182423000000000000000000000000000000000000000000000000000000000000000201E00100800000000C180040008004002000800009008000000000000000000808000000200000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C2H4BNO2/c3-1(4)2(5)6/h1H,4H2,(H,5,6)/t1-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QVHVFMMPCUERJX-PVQJCKRUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 85.0335085 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C2H4BNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 84.87 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [B]C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [B][C@@H](C(=O)O)N 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 85.0335085 6 1 1 0 0 0 0 0 1 -1