Molecule

ID:21589

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H13ClN2O2/c1-6-3-8(4-7(2)10(6)11)15-5-9(14)13-12/h3-4H,5,12H2,1-2H3,(H,13,14)
InChIKey
IESQBZMQMDXTCE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(c(cc(cc1C)OCC(=O)NN)C)Cl
Calculated Properties
JChem
Acid pKa
11.593141
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8196077
LogD (pH = 7.4)
1.8209721
Log P
1.821027
Molar Refractivity
59.7993
Polarizability
22.748783
Polar Surface Area
64.35
Rotatable Bonds
3
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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