Molecule

ID:16296

General Information
Structure
Molecular Formula
C₉H₉FO₃
Molecular Mass
184.1643632
Exact Mass
184.05357237
Charge
0
InChI
InChI=1S/C9H9FO3/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4H,5H2,1H3,(H,11,12)
InChIKey
YNNVYROHVVBVFI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1F)CC(=O)O
Isomeric Smiles
COc1c(ccc(c1)CC(=O)O)F
Calculated Properties
JChem
Acid pKa
3.624478
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.27571395
LogD (pH = 7.4)
-1.7383153
Log P
1.5960248
Molar Refractivity
44.0452
Polarizability
16.808332
Polar Surface Area
46.53
Rotatable Bonds
3
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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