Molecule

ID:120901

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O
Molecular Mass
208.64426
Exact Mass
208.0403406
Charge
0
InChI
InChI=1S/C10H9ClN2O/c1-6-3-2-4-7-9(6)12-8(5-11)13-10(7)14/h2-4H,5H2,1H3,(H,12,13,14)
InChIKey
LTOSAQRHTJQRRM-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c(C)cccc2c(=O)[nH]1
Isomeric Smiles
c1(=O)c2c(nc([nH]1)CCl)c(ccc2)C
Calculated Properties
JChem
Acid pKa
9.647207
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8235716
LogD (pH = 7.4)
1.8221052
Log P
1.8242058
Molar Refractivity
57.1843
Polarizability
20.441841
Polar Surface Area
41.46
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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