Molecule

ID:89900

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BClNO₄
Molecular Mass
231.44124
Exact Mass
231.04696592
Charge
0
InChI
InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5;/h2-4,12-13H,10H2,1H3;1H
InChIKey
NOMZZWSCDMMVAF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc(c1)N)B(O)O.Cl
Isomeric Smiles
B(c1cc(cc(c1)C(=O)OC)N)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.6043215
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.0038059
LogD (pH = 7.4)
0.9780212
Log P
1.0042
Molar Refractivity
47.3292
Polarizability
19.137302
Polar Surface Area
92.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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