Molecule

ID:93084

General Information
Structure
Molecular Formula
C₉H₁₁FO₂
Molecular Mass
170.1808432
Exact Mass
170.07430781
Charge
0
InChI
InChI=1S/C9H11FO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-6,11H,1-2H3
InChIKey
SPUCRPMJCHQPRC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)F)C(O)C
Isomeric Smiles
O(c1cc(c(cc1)C(C)O)F)C
Calculated Properties
JChem
Acid pKa
14.424709
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6075017
LogD (pH = 7.4)
1.6075017
Log P
1.6075017
Molar Refractivity
43.9723
Polarizability
16.83228
Polar Surface Area
29.46
Rotatable Bonds
2
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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