Molecule

ID:41934

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClNO₂
Molecular Mass
209.62902
Exact Mass
209.02435618
Charge
0
InChI
InChI=1S/C10H8ClNO2/c1-14-10(13)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
InChIKey
XRPAKOBVNUUWFE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1Cl)cccc2
Isomeric Smiles
c1([nH]c2c(c1Cl)cccc2)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.242972
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5995238
LogD (pH = 7.4)
2.598984
Log P
2.5995305
Molar Refractivity
53.8521
Polarizability
21.863707
Polar Surface Area
42.09
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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