Molecule

ID:27220

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O₂
Molecular Mass
242.702
Exact Mass
242.08220541
Charge
0
InChI
InChI=1S/C11H15ClN2O2/c1-6-4-9(5-7(2)10(6)12)16-8(3)11(15)14-13/h4-5,8H,13H2,1-3H3,(H,14,15)
InChIKey
XDAQXAPOGMEXLH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Oc1cc(C)c(c(c1)C)Cl)C
Isomeric Smiles
C(=O)(C(Oc1cc(c(c(c1)C)Cl)C)C)NN
Calculated Properties
JChem
Acid pKa
11.660925
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3883927
LogD (pH = 7.4)
2.389742
Log P
2.3897913
Molar Refractivity
64.2932
Polarizability
24.580479
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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