Molecule

ID:17331

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c14-8-5-6-10-11(12(8)13(16)17)7-3-1-2-4-9(7)15-10/h5-6,15H,1-4H2,(H,16,17)
InChIKey
WHJNHQIRTCMGSB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)ccc2c1c1CCCCc1[nH]2
Isomeric Smiles
c12c3c([nH]c1ccc(c2C(=O)O)Cl)CCCC3
Calculated Properties
JChem
Acid pKa
2.4721835
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.64069444
LogD (pH = 7.4)
0.037528146
Log P
3.5499833
Molar Refractivity
66.7192
Polarizability
26.223818
Polar Surface Area
53.09
Rotatable Bonds
1
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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