444965 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 27 28 8 8 8 8 8 7 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 -1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 25 13 26 13 27 12 28 12 11 23 24 8 9 14 15 10 16 17 11 18 19 13 20 21 12 22 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 6 9 12 22 1 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 27 28 2.903 2.5369 3.903 9.4651 8.5991 7.7331 6.001 5.135 6.8671 4.269 7.7331 8.5991 3.403 6.3996 5.6025 4.7365 5.5335 6.4685 7.2656 4.6675 3.8705 8.27 8.27 7.1962 3.213 2 3.593 10.0021 0.6625 -0.7035 -1.0695 0.2965 -1.2035 1.2965 0.2965 -0.2035 -0.2035 0.2965 0.2965 -0.2035 -0.2035 0.7714 0.7714 -0.6785 -0.6785 -0.6785 -0.6785 0.7714 0.7714 0.6065 1.6065 1.6065 1.1994 -0.3935 -1.6065 -0.0135 6 11 6 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 169 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C2623800000000000000000000000000000000000000000000000000000000000000281E00100800000828C180040008004002000800009008000000000000000000818000000200120080000040000410000000019848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(5S)-5-amino-5-carboxy-pentyl]-trihydroxy-boranuide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(5S)-5-amino-5-carboxypentyl]-trihydroxyboranuide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(5<I>S</I>)-5-amino-5-carboxypentyl]-trihydroxyboranuide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(5S)-5-amino-5-carboxypentyl]-trihydroxyboranuide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(5S)-5-amino-5-carboxy-pentyl]-trihydroxy-boranuide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLVGFZFOWWBCCZ-YFKPBYRVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.1043277 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H15BNO5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.00 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [B-](CCCCC(C(=O)O)N)(O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [B-](CCCC[C@@H](C(=O)O)N)(O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.1043277 13 1 1 0 0 0 0 0 1 -1