Molecule

ID:7607

General Information
Structure
Molecular Formula
C₇H₄ClFO₂
Molecular Mass
174.5568632
Exact Mass
173.98838527
Charge
0
InChI
InChI=1S/C7H4ClFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
MIZKCMSSYVUZKD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C(=O)O)Cl
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)Cl)F
Calculated Properties
JChem
Acid pKa
2.7374256
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.31717557
LogD (pH = 7.4)
-1.1210581
Log P
2.3775754
Molar Refractivity
38.3354
Polarizability
14.399799
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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