Molecule

ID:7734

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃O₄
Molecular Mass
250.1712696
Exact Mass
250.04529343
Charge
0
InChI
InChI=1S/C10H9F3O4/c1-6(9(14)15)16-7-2-4-8(5-3-7)17-10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKey
NVWNMNYBXVGBEN-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1(ccc(cc1)OC(C(=O)O)C)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.2296195
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0440103
LogD (pH = 7.4)
-0.14665073
Log P
3.2934337
Molar Refractivity
46.17
Polarizability
19.193916
Polar Surface Area
55.76
Rotatable Bonds
5
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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