Molecule

ID:97097

General Information
Structure
MolImage
Molecular Formula
C₇H₅BClFO₄
Molecular Mass
218.3746032
Exact Mass
217.99534494
Charge
0
InChI
InChI=1S/C7H5BClFO4/c9-5-2-6(10)3(7(11)12)1-4(5)8(13)14/h1-2,13-14H,(H,11,12)
InChIKey
VDGDGSCIDRLTGU-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(C(=O)O)c(cc1Cl)F)O
Isomeric Smiles
B(c1cc(c(cc1Cl)F)C(=O)O)(O)O
Calculated Properties
JChem
Acid pKa
3.2184472
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.45412177
LogD (pH = 7.4)
-1.7853693
Log P
1.8132
Molar Refractivity
42.8809
Polarizability
17.702345
Polar Surface Area
77.76
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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