Molecule

ID:7530

General Information
Structure
Molecular Formula
C₁₅H₂₁FO₃
Molecular Mass
268.3238432
Exact Mass
268.14747275
Charge
0
InChI
InChI=1S/C15H21FO3/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKey
SQVFTDZEUGEJTQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCOc1ccc(cc1F)C(=O)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)F)OCCCCCCCC
Calculated Properties
JChem
Acid pKa
4.0617013
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2676923
LogD (pH = 7.4)
1.5954156
Log P
4.718033
Molar Refractivity
72.2714
Polarizability
27.742044
Polar Surface Area
46.53
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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