Molecule

ID:65963

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClF₃NO₂
Molecular Mass
225.5524296
Exact Mass
224.98044068
Charge
0
InChI
InChI=1S/C7H3ClF3NO2/c8-4-2-12-5(6(13)14)1-3(4)7(9,10)11/h1-2H,(H,13,14)
InChIKey
ZUECDOBROYTMSJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
c1(C(F)(F)F)cc(ncc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7758567
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.40531257
LogD (pH = 7.4)
-1.0540159
Log P
2.2808998
Molar Refractivity
41.5638
Polarizability
15.339612
Polar Surface Area
50.19
Rotatable Bonds
2
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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