Molecule

ID:2628

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₂N₂O₃
Molecular Mass
268.2162064
Exact Mass
268.06594863
Charge
0
InChI
InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
InChIKey
HJMQDJPMQIHLPB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1
Isomeric Smiles
O=c1[nH]nc(cc1)c1cc(c(cc1)OC(F)F)OC
Calculated Properties
JChem
Acid pKa
10.34496
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9712927
LogD (pH = 7.4)
1.9708618
Log P
1.9712983
Molar Refractivity
63.6387
Polarizability
23.309723
Polar Surface Area
59.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.33
LOG S
-3.43
Solubility (Water)
9.93e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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