Molecule

ID:7654

General Information
Structure
Molecular Formula
C₈H₉ClFN
Molecular Mass
173.6151632
Exact Mass
173.04075519
Charge
0
InChI
InChI=1S/C8H9ClFN/c1-5-2-3-7(10)6(4-11)8(5)9/h2-3H,4,11H2,1H3
InChIKey
YBTHUEGENCDRSW-UHFFFAOYSA-N
Canonic Smiles
NCc1c(F)ccc(c1Cl)C
Isomeric Smiles
c1cc(c(c(c1F)CN)Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.48282766
LogD (pH = 7.4)
0.9616578
Log P
2.3591824
Molar Refractivity
44.5938
Polarizability
17.00915
Polar Surface Area
26.02
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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