Molecule

ID:25707

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁FO₃
Molecular Mass
198.1909432
Exact Mass
198.06922243
Charge
0
InChI
InChI=1S/C10H11FO3/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
IDVASMZXSNTIEL-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccc(cc1)F
Isomeric Smiles
C(=O)(C(Oc1ccc(F)cc1)CC)O
Calculated Properties
JChem
Acid pKa
3.407714
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44735068
LogD (pH = 7.4)
-0.8734066
Log P
2.5275464
Molar Refractivity
47.8401
Polarizability
18.629501
Polar Surface Area
46.53
Rotatable Bonds
4
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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