Molecule

ID:31087

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₂
Molecular Mass
239.69806
Exact Mass
239.07130637
Charge
0
InChI
InChI=1S/C12H14ClNO2/c13-11-5-4-9(8-10(11)12(15)16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
QARRYDHZJVYXCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1Cl)N1CCCCC1
Isomeric Smiles
c1(cc(N2CCCCC2)ccc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3790123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2675716
LogD (pH = 7.4)
-0.062046647
Log P
1.5869718
Molar Refractivity
64.6896
Polarizability
24.175455
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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