Molecule

ID:53003

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₃
Molecular Mass
235.1599296
Exact Mass
235.04562778
Charge
0
InChI
InChI=1S/C9H8F3NO3/c10-9(11,12)16-6-4-2-1-3-5(6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
InChIKey
OCEJACWMGCIPJQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1OC(F)(F)F)N
Isomeric Smiles
C(=O)(C(c1c(cccc1)OC(F)(F)F)N)O
Calculated Properties
JChem
Acid pKa
1.4576677
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.042107116
LogD (pH = 7.4)
-0.09073103
Log P
-0.041725695
Molar Refractivity
43.4316
Polarizability
18.13775
Polar Surface Area
72.55
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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