Molecule

ID:32608

General Information
Structure
Molecular Formula
C₇H₇BCl₂O₂
Molecular Mass
204.84628
Exact Mass
203.99161522
Charge
0
InChI
InChI=1S/C7H7BCl2O2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKey
QRWVEDFFDGYSPO-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Cl)ccc(c1Cl)C)O
Isomeric Smiles
c1(c(c(ccc1Cl)C)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.09352
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1419
LogD (pH = 7.4)
3.0632622
Log P
3.143
Molar Refractivity
45.2543
Polarizability
19.113228
Polar Surface Area
40.46
Rotatable Bonds
1
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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