Molecule

ID:13309

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₃
Molecular Mass
267.70816
Exact Mass
267.06622099
Charge
0
InChI
InChI=1S/C13H14ClNO3/c14-11-4-2-1-3-10(11)12(16)15-7-5-9(6-8-15)13(17)18/h1-4,9H,5-8H2,(H,17,18)
InChIKey
WCERMHZIGNICHV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1ccccc1Cl
Isomeric Smiles
c1ccc(c(c1)C(=O)N1CCC(CC1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.886506
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32967207
LogD (pH = 7.4)
-1.272126
Log P
1.9483936
Molar Refractivity
68.1165
Polarizability
25.94984
Polar Surface Area
57.61
Rotatable Bonds
2
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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