Molecule

ID:7111

General Information
Structure
Molecular Formula
C₉H₆F₄O₃
Molecular Mass
238.1357528
Exact Mass
238.02530693
Charge
0
InChI
InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-3-1-2-5(4-6)7(14)15/h1-4,8H,(H,14,15)
InChIKey
KXSUHQSIHGQDQV-UHFFFAOYSA-N
Canonic Smiles
FC(C(Oc1cccc(c1)C(=O)O)(F)F)F
Isomeric Smiles
c1cc(cc(c1)C(=O)O)OC(C(F)F)(F)F
Calculated Properties
JChem
Acid pKa
3.819563
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1043288
LogD (pH = 7.4)
-0.46565723
Log P
2.787632
Molar Refractivity
44.9029
Polarizability
16.56851
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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