Molecule

ID:31072

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₂
Molecular Mass
239.69806
Exact Mass
239.07130637
Charge
0
InChI
InChI=1S/C12H14ClNO2/c13-10-5-4-9(12(15)16)8-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
AWYXXFCRDASAPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N1CCCCC1)Cl
Isomeric Smiles
c1(N2CCCCC2)cc(C(=O)O)ccc1Cl
Calculated Properties
JChem
Acid pKa
4.762561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3826976
LogD (pH = 7.4)
0.60649776
Log P
3.1932833
Molar Refractivity
64.6896
Polarizability
24.174915
Polar Surface Area
40.54
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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