Molecule

ID:7344

General Information
Structure
Molecular Formula
C₇H₄ClFO₂
Molecular Mass
174.5568632
Exact Mass
173.98838527
Charge
0
InChI
InChI=1S/C7H4ClFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)
InChIKey
WJYAYXKXZNITAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Cl)F
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)Cl)F
Calculated Properties
JChem
Acid pKa
2.795986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2667998
LogD (pH = 7.4)
-1.1167827
Log P
2.3775754
Molar Refractivity
38.3354
Polarizability
14.426085
Polar Surface Area
37.3
Rotatable Bonds
1
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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