Molecule

ID:80971

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O₂
Molecular Mass
266.7234
Exact Mass
266.08220541
Charge
0
InChI
InChI=1S/C13H14N2O2.ClH/c1-10-13(17)12(9-16)11(7-14-10)8-15-5-3-2-4-6-15;/h2-7,16H,8-9H2,1H3;1H
InChIKey
NAWQRNLNQMAQGL-UHFFFAOYSA-N
Canonic Smiles
OCc1c(cnc(c1O)C)C[n+]1ccccc1.[Cl-]
Isomeric Smiles
[n+]1(ccccc1)Cc1cnc(c(c1CO)O)C.[Cl-]
Calculated Properties
JChem
Acid pKa
9.274876
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.912062
LogD (pH = 7.4)
-3.6326497
Log P
-3.6205392
Molar Refractivity
65.9005
Polarizability
24.94946
Polar Surface Area
57.23
Rotatable Bonds
3
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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