Molecule

ID:95097

General Information
Structure
Molecular Formula
C₉H₈F₃NO₃
Molecular Mass
235.1599296
Exact Mass
235.04562778
Charge
0
InChI
InChI=1S/C9H8F3NO3/c10-9(11,12)6-1-2-7(14)13(5-6)4-3-8(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKey
UNNXVYFHRXGORP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(ccc1=O)C(F)(F)F
Isomeric Smiles
n1(CCC(=O)O)cc(C(F)(F)F)ccc1=O
Calculated Properties
JChem
Acid pKa
4.044743
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9032525
LogD (pH = 7.4)
-2.5695243
Log P
0.56332237
Molar Refractivity
48.9405
Polarizability
17.504578
Polar Surface Area
57.61
Rotatable Bonds
4
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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