Molecule

ID:79331

General Information
Structure
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H13ClN2O3/c1-16-8-5-3-7(4-6-9(15)14-13)10(12)11(8)17-2/h3-6H,13H2,1-2H3,(H,14,15)
InChIKey
XDUQFMKRVAWHJI-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)c(/C=C/C(=O)NN)ccc1OC
Isomeric Smiles
O=C(/C=C/c1c(c(c(cc1)OC)OC)Cl)NN
Calculated Properties
JChem
Acid pKa
11.784785
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3186723
LogD (pH = 7.4)
1.32132
Log P
1.3213701
Molar Refractivity
67.0974
Polarizability
25.298685
Polar Surface Area
73.58
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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