Molecule

ID:7141

General Information
Structure
Molecular Formula
C₉H₅ClF₄O₂
Molecular Mass
256.5814128
Exact Mass
255.99141996
Charge
0
InChI
InChI=1S/C9H5ClF4O2/c10-6-3-5(9(12,13)14)1-4(8(6)11)2-7(15)16/h1,3H,2H2,(H,15,16)
InChIKey
ORXABTQTILJYQU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(cc(c1F)Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(c(c1)CC(=O)O)F)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.8858876
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6702287
LogD (pH = 7.4)
-0.25108045
Log P
3.2355893
Molar Refractivity
48.3605
Polarizability
17.794203
Polar Surface Area
37.3
Rotatable Bonds
3
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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