Molecule

ID:25186

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClFN₂
Molecular Mass
198.6246232
Exact Mass
198.03600417
Charge
0
InChI
InChI=1S/C9H8ClFN2/c10-4-3-9-12-7-2-1-6(11)5-8(7)13-9/h1-2,5H,3-4H2,(H,12,13)
InChIKey
XTIREQQKBRLBOI-UHFFFAOYSA-N
Canonic Smiles
ClCCc1nc2c([nH]1)cc(cc2)F
Isomeric Smiles
n1c([nH]c2c1ccc(c2)F)CCCl
Calculated Properties
JChem
Acid pKa
12.029851
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6301504
LogD (pH = 7.4)
2.276889
Log P
2.2996273
Molar Refractivity
49.0782
Polarizability
19.730125
Polar Surface Area
28.68
Rotatable Bonds
2
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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