Molecule

ID:53179

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-3-5(7)9-8-4/h2-3H,1H3
InChIKey
FPKXYXKLOWAIOX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nn1)Cl
Isomeric Smiles
c1(ccc(nn1)C(=O)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7893526
LogD (pH = 7.4)
0.7893526
Log P
0.7893526
Molar Refractivity
41.2838
Polarizability
15.068789
Polar Surface Area
52.08
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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