Molecule

ID:23656

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₃
Molecular Mass
255.69746
Exact Mass
255.06622099
Charge
0
InChI
InChI=1S/C12H14ClNO3/c13-10-5-2-1-4-9(10)8-14-11(15)6-3-7-12(16)17/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17)
InChIKey
WSRZWWVHZMLUGL-UHFFFAOYSA-N
Canonic Smiles
O=C(NCc1ccccc1Cl)CCCC(=O)O
Isomeric Smiles
c1(CNC(=O)CCCC(=O)O)c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.9935913
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.27569598
LogD (pH = 7.4)
-1.3714005
Log P
1.7913369
Molar Refractivity
64.2743
Polarizability
25.023792
Polar Surface Area
66.4
Rotatable Bonds
6
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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