Molecule

ID:114877

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O
Molecular Mass
208.64426
Exact Mass
208.0403406
Charge
0
InChI
InChI=1S/C10H9ClN2O/c1-7-2-3-13-9(4-7)12-8(6-11)5-10(13)14/h2-5H,6H2,1H3
InChIKey
VPGYSSGSLPBIFC-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)n2c(n1)cc(cc2)C
Isomeric Smiles
n12c(nc(cc1=O)CCl)cc(cc2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2911814
LogD (pH = 7.4)
1.2911822
Log P
1.2911822
Molar Refractivity
57.6249
Polarizability
20.746592
Polar Surface Area
32.67
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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