Molecule

ID:96293

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClFN₂O
Molecular Mass
212.6081432
Exact Mass
212.01526872
Charge
0
InChI
InChI=1S/C9H6ClFN2O/c10-4-9(14)13-8-3-1-2-7(11)6(8)5-12/h1-3H,4H2,(H,13,14)
InChIKey
QDQIGKUKBSXIMY-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1C#N)NC(=O)CCl
Isomeric Smiles
N(c1c(c(ccc1)F)C#N)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.845585
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.747098
LogD (pH = 7.4)
1.7470833
Log P
1.7470981
Molar Refractivity
51.6122
Polarizability
18.668076
Polar Surface Area
52.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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