Molecule

ID:32632

General Information
Structure
Molecular Formula
C₇H₇BBrClO₃
Molecular Mass
265.29668
Exact Mass
263.93601416
Charge
0
InChI
InChI=1S/C7H7BBrClO3/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3,11-12H,1H3
InChIKey
PEEJEHWBRGQIAD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1Br)B(O)O)Cl
Isomeric Smiles
c1(c(c(ccc1Cl)OC)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.036855
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.695647
LogD (pH = 7.4)
2.6071258
Log P
2.6969
Molar Refractivity
49.4943
Polarizability
20.94091
Polar Surface Area
49.69
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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