Molecule

ID:32148

General Information
Structure
Molecular Formula
C₆H₃ClFNO₂
Molecular Mass
175.5449232
Exact Mass
174.98363424
Charge
0
InChI
InChI=1S/C6H3ClFNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
InChIKey
NHESJWPBKSDWPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1)Cl)F
Isomeric Smiles
C(=O)(c1cc(c(nc1)F)Cl)O
Calculated Properties
JChem
Acid pKa
3.728523
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21741551
LogD (pH = 7.4)
-1.7399225
Log P
1.5538336
Molar Refractivity
37.1932
Polarizability
13.638916
Polar Surface Area
50.19
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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