Molecule

ID:54867

General Information
Structure
MolImage
Molecular Formula
C₈H₅FO₃
Molecular Mass
168.1219032
Exact Mass
168.02227224
Charge
0
InChI
InChI=1S/C8H5FO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4H,(H,11,12)
InChIKey
XZUFXXPSLGVLFC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)C(=O)O)F
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)C=O)F
Calculated Properties
JChem
Acid pKa
3.1450043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8427461
LogD (pH = 7.4)
-1.9685925
Log P
1.486033
Molar Refractivity
40.1146
Polarizability
14.372375
Polar Surface Area
54.37
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
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Molecule Details
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References
Bioactivity
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