Molecule

ID:96832

General Information
Structure
Molecular Formula
C₁₂H₁₀FNO₃
Molecular Mass
235.2111032
Exact Mass
235.06447141
Charge
0
InChI
InChI=1S/C12H10FNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
InChIKey
MPUYCZQHTGRPNE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)cccc2F
Isomeric Smiles
n1cc(c(c2c1c(ccc2)F)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.450432
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9803164
LogD (pH = 7.4)
2.9799442
Log P
2.9803221
Molar Refractivity
58.9505
Polarizability
23.496094
Polar Surface Area
59.42
Rotatable Bonds
3
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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