Molecule

ID:115248

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClNO₂
Molecular Mass
209.62902
Exact Mass
209.02435618
Charge
0
InChI
InChI=1S/C10H8ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2
InChIKey
WTWQKJNNBWALNH-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1)c1ccc(cc1)Cl
Isomeric Smiles
c1(cc(no1)CO)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.721909
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8231843
LogD (pH = 7.4)
1.8231843
Log P
1.8231845
Molar Refractivity
53.6122
Polarizability
21.589552
Polar Surface Area
46.26
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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