Molecule

ID:75670

General Information
Structure
MolImage
Molecular Formula
C₈H₉BClNO₃
Molecular Mass
213.42596
Exact Mass
213.03640123
Charge
0
InChI
InChI=1S/C8H9BClNO3/c1-11-8(12)5-2-6(9(13)14)4-7(10)3-5/h2-4,13-14H,1H3,(H,11,12)
InChIKey
XZSSZKPRYZCKDO-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cc(cc(c1)Cl)B(O)O
Isomeric Smiles
Clc1cc(cc(c1)C(=O)NC)B(O)O
Calculated Properties
JChem
Acid pKa
8.506408
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0549746
LogD (pH = 7.4)
1.0228437
Log P
1.0554
Molar Refractivity
49.3834
Polarizability
20.147024
Polar Surface Area
69.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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