Molecule

ID:25658

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFO₃
Molecular Mass
204.5828432
Exact Mass
203.99894995
Charge
0
InChI
InChI=1S/C8H6ClFO3/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
JHDKSQRVPAURMA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(c(c1)Cl)F
Isomeric Smiles
c1(cc(OCC(=O)O)ccc1F)Cl
Calculated Properties
JChem
Acid pKa
2.7507393
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.64307547
LogD (pH = 7.4)
-1.4574034
Log P
2.0403044
Molar Refractivity
43.627
Polarizability
17.000538
Polar Surface Area
46.53
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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