Molecule

ID:40776

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClF₃NO₂
Molecular Mass
267.6321696
Exact Mass
267.02739087
Charge
0
InChI
InChI=1S/C10H9ClF3NO2/c11-8-5-7(10(12,13)14)6-15-9(8)17-4-2-1-3-16/h1-2,5-6,16H,3-4H2/b2-1-
InChIKey
RMRTZBMWEGBFSV-UPHRSURJSA-N
Canonic Smiles
OC/C=C\COc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)OC/C=C\CO)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.632919
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.511365
LogD (pH = 7.4)
2.5113664
Log P
2.5113664
Molar Refractivity
58.0672
Polarizability
21.13332
Polar Surface Area
42.35
Rotatable Bonds
5
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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