Molecule

ID:75649

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BClNO₃
Molecular Mass
255.5057
Exact Mass
255.08335143
Charge
0
InChI
InChI=1S/C11H15BClNO3/c1-3-14(4-2)11(15)8-5-9(12(16)17)7-10(13)6-8/h5-7,16-17H,3-4H2,1-2H3
InChIKey
KVYOLHXPKSCLCF-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1cc(Cl)cc(c1)B(O)O)CC
Isomeric Smiles
Clc1cc(cc(c1)C(=O)N(CC)CC)B(O)O
Calculated Properties
JChem
Acid pKa
8.504965
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9864731
LogD (pH = 7.4)
1.9542392
Log P
1.9869
Molar Refractivity
63.7773
Polarizability
25.633545
Polar Surface Area
60.77
Rotatable Bonds
4
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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