Molecule

ID:9653

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₃
Molecular Mass
184.1643632
Exact Mass
184.05357237
Charge
0
InChI
InChI=1S/C9H9FO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
QCEDXODAYRWQRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1ccc(cc1)F
Isomeric Smiles
C(CC(=O)O)Oc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
3.689186
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13598107
LogD (pH = 7.4)
-1.6365252
Log P
1.6732725
Molar Refractivity
43.5216
Polarizability
16.811487
Polar Surface Area
46.53
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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