Molecule

ID:113478

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₃
Molecular Mass
266.68034
Exact Mass
266.0458199
Charge
0
InChI
InChI=1S/C12H11ClN2O3/c1-2-18-12(17)11-10(16)7-15(14-11)9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3
InChIKey
JVDIBUHUFFFVFX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(cc1O)c1ccc(cc1)Cl
Isomeric Smiles
n1c(c(cn1c1ccc(cc1)Cl)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.519828
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5552797
LogD (pH = 7.4)
3.5252173
Log P
3.5556788
Molar Refractivity
67.6073
Polarizability
26.186161
Polar Surface Area
64.35
Rotatable Bonds
4
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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