Molecule

ID:2840

General Information
Structure
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Molecular Formula
C₇H₇BO₄
Molecular Mass
165.93908
Exact Mass
166.0437391
Charge
0
InChI
InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey
SIAVMDKGVRXFAX-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)O)O
Isomeric Smiles
OB(O)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.585995
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7564002
LogD (pH = 7.4)
-2.301376
Log P
1.1557
Molar Refractivity
37.8597
Polarizability
15.906028
Polar Surface Area
77.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.3
LOG S
-2.15
Solubility (Water)
1.17e+00 g/l
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
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Molecule Details
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References
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Bioactivity
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