Molecule

ID:97657

General Information
Structure
Molecular Formula
C₉H₉FO₃
Molecular Mass
184.1643632
Exact Mass
184.05357237
Charge
0
InChI
InChI=1S/C9H9FO3/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4,11H,5H2,1H3
InChIKey
FSVTUPRXRNTWFV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(CO)ccc1F
Isomeric Smiles
O(C(=O)c1c(ccc(c1)CO)F)C
Calculated Properties
JChem
Acid pKa
14.739185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.352075
LogD (pH = 7.4)
1.352075
Log P
1.352075
Molar Refractivity
45.1156
Polarizability
16.96239
Polar Surface Area
46.53
Rotatable Bonds
3
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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