Molecule

ID:88783

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BClNO₃
Molecular Mass
227.45254
Exact Mass
227.0520513
Charge
0
InChI
InChI=1S/C9H11BClNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
InChIKey
FRYXYHGYFIBOQR-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccc(cc1Cl)B(O)O)C
Isomeric Smiles
B(c1cc(c(cc1)C(=O)N(C)C)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.517897
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3014857
LogD (pH = 7.4)
1.2701627
Log P
1.3019
Molar Refractivity
54.2801
Polarizability
21.989353
Polar Surface Area
60.77
Rotatable Bonds
2
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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