Molecule

ID:52662

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClFN₂O
Molecular Mass
198.5815632
Exact Mass
197.99961866
Charge
0
InChI
InChI=1S/C8H4ClFN2O/c9-8-11-6-3-4(10)1-2-5(6)7(13)12-8/h1-3H,(H,11,12,13)
InChIKey
YRUBIFAMCRFPPC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)nc([nH]c2=O)Cl
Isomeric Smiles
c1c(cc2c(c1)c(=O)[nH]c(n2)Cl)F
Calculated Properties
JChem
Acid pKa
8.323652
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9222922
LogD (pH = 7.4)
1.8798187
Log P
1.9228692
Molar Refractivity
48.3193
Polarizability
16.678753
Polar Surface Area
41.46
Rotatable Bonds
0
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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