Molecule

ID:5442

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₂NO₃
Molecular Mass
241.1908664
Exact Mass
241.05504959
Charge
0
InChI
InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKey
QTWGHTBKFVANGX-RQJHMYQMSA-N
Canonic Smiles
OC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F
Isomeric Smiles
Fc1ccc(F)c(c1)NC(=O)[C@H]1[C@H](C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5241241
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.46956968
LogD (pH = 7.4)
-1.8691643
Log P
1.4989008
Molar Refractivity
54.9929
Polarizability
20.141111
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.22
LOG S
-2.52
Solubility (Water)
7.28e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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