Molecule

ID:56014

General Information
Structure
Molecular Formula
C₈H₇F₃O₄
Molecular Mass
224.1339896
Exact Mass
224.02964336
Charge
0
InChI
InChI=1S/C8H7F3O4/c9-8(10,11)4-14-3-5-1-2-6(15-5)7(12)13/h1-2H,3-4H2,(H,12,13)
InChIKey
VASBYXQACGRWKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)COCC(F)(F)F
Isomeric Smiles
c1(oc(cc1)COCC(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1124218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9171573
LogD (pH = 7.4)
-2.0176735
Log P
1.4419495
Molar Refractivity
42.5998
Polarizability
15.607455
Polar Surface Area
59.67
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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