Molecule

ID:90042

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BClNO₃
Molecular Mass
239.46324
Exact Mass
239.0520513
Charge
0
InChI
InChI=1S/C10H11BClNO3/c12-9-5-6(11(15)16)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)
InChIKey
TUPWHDSMIIRKLY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1Cl)B(O)O)NC1CC1
Isomeric Smiles
N(C1CC1)C(=O)c1c(cc(cc1)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
8.519912
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4511876
LogD (pH = 7.4)
1.4200044
Log P
1.4516
Molar Refractivity
56.5946
Polarizability
23.105701
Polar Surface Area
69.56
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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