Molecule

ID:65958

General Information
Structure
MolImage
Molecular Formula
C₇H₇BClFO₃
Molecular Mass
204.3910832
Exact Mass
204.01608038
Charge
0
InChI
InChI=1S/C7H7BClFO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3,11-12H,1H3
InChIKey
GCQRPPPUHXEHJO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(B(O)O)c(cc1Cl)F
Isomeric Smiles
c1(cc(c(cc1F)Cl)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.096303
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.043507
LogD (pH = 7.4)
1.9653361
Log P
2.0446
Molar Refractivity
42.0879
Polarizability
17.77078
Polar Surface Area
49.69
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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