Molecule

ID:100076

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁FO₃
Molecular Mass
268.3238432
Exact Mass
268.14747275
Charge
0
InChI
InChI=1S/C15H21FO3/c1-2-3-4-5-6-7-10-19-12-8-9-13(15(17)18)14(16)11-12/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKey
AWPDESKDPDUKRX-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCOc1ccc(c(c1)F)C(=O)O
Isomeric Smiles
OC(=O)c1c(cc(cc1)OCCCCCCCC)F
Calculated Properties
JChem
Acid pKa
3.611662
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8339262
LogD (pH = 7.4)
1.3790987
Log P
4.718033
Molar Refractivity
72.2714
Polarizability
27.743008
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
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Molecule Details
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References
Bioactivity
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