Molecule

ID:30462

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c14-10-5-8-7-3-1-2-4-11(7)15-12(8)6-9(10)13(16)17/h5-6,15H,1-4H2,(H,16,17)
InChIKey
QPXAEUZWZDSOOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2[nH]c3c(c2cc1Cl)CCCC3
Isomeric Smiles
c1(cc2c(c3c([nH]2)CCCC3)cc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8722172
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9724872
LogD (pH = 7.4)
0.06204889
Log P
3.5499833
Molar Refractivity
66.7192
Polarizability
26.221739
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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