Molecule

ID:33751

General Information
Structure
Molecular Formula
C₁₃H₁₃F₃O₄
Molecular Mass
290.2351296
Exact Mass
290.07659356
Charge
0
InChI
InChI=1S/C13H13F3O4/c1-19-11-4-2-9(3-5-12(17)18)6-10(11)7-20-8-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,18)/b5-3+
InChIKey
WNRMPDTUWWSIEU-HWKANZROSA-N
Canonic Smiles
COc1ccc(cc1COCC(F)(F)F)/C=C/C(=O)O
Isomeric Smiles
C(F)(F)(F)COCc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.9548492
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2564121
LogD (pH = 7.4)
-0.37510404
Log P
2.809288
Molar Refractivity
66.5403
Polarizability
24.37384
Polar Surface Area
55.76
Rotatable Bonds
7
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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