Molecule

ID:37313

General Information
Structure
Molecular Formula
C₁₄H₁₀ClFO₃
Molecular Mass
280.6788032
Exact Mass
280.03025008
Charge
0
InChI
InChI=1S/C14H10ClFO3/c15-10-3-6-13(12(7-10)14(17)18)19-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)
InChIKey
FZIHIQSGPAOFJD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)COc1ccc(cc1C(=O)O)Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1ccc(cc1)F)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.510726
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9630165
LogD (pH = 7.4)
0.5722227
Log P
3.9443772
Molar Refractivity
69.4112
Polarizability
26.369148
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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