Molecule

ID:90039

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BClNO₃
Molecular Mass
253.48982
Exact Mass
253.06770136
Charge
0
InChI
InChI=1S/C11H13BClNO3/c13-10-7-8(12(16)17)3-4-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
InChIKey
YKSBQRHXLMQAEJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1C(=O)N1CCCC1)B(O)O
Isomeric Smiles
N1(CCCC1)C(=O)c1c(cc(cc1)B(O)O)Cl
Calculated Properties
JChem
Acid pKa
8.516725
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6270845
LogD (pH = 7.4)
1.59568
Log P
1.6275
Molar Refractivity
61.8211
Polarizability
24.934727
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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