Molecule

ID:8355

General Information
Structure
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Molecular Formula
C₇H₇BO₃
Molecular Mass
149.93968
Exact Mass
150.04882448
Charge
0
InChI
InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
InChIKey
VXWBQOJISHAKKM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)B(O)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)C=O
Calculated Properties
JChem
Acid pKa
8.585433
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3149453
LogD (pH = 7.4)
1.2879936
Log P
1.3153
Molar Refractivity
37.1875
Polarizability
15.43236
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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
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Bioactivity
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