Molecule

ID:100152

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₂O₃
Molecular Mass
174.1016664
Exact Mass
174.01285043
Charge
0
InChI
InChI=1S/C7H4F2O3/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2,10H,(H,11,12)
InChIKey
NFIQGYBXSJQLSR-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(F)c(c(c1)F)C(=O)O
Isomeric Smiles
OC(=O)c1c(cc(cc1F)O)F
Calculated Properties
JChem
Acid pKa
2.867992
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.96955466
LogD (pH = 7.4)
-1.9538206
Log P
1.6126673
Molar Refractivity
35.7279
Polarizability
12.989351
Polar Surface Area
57.53
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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