Molecule
ID:57614
General Information
Molecular Formula
C₈H₁₀Cl₂O₂
Molecular Mass
209.0698
Exact Mass
208.00578492
Charge
0
InChI
InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)
InChIKey
LLMLSUSAKZVFOA-UHFFFAOYSA-N
Canonic Smiles
ClC(=CC1C(C1(C)C)C(=O)O)Cl
Isomeric Smiles
C1(C(C1(C)C)C(=O)O)C=C(Cl)Cl
Calculated Properties
JChem
Acid pKa
3.8872366
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.70744514
LogD (pH = 7.4)
-0.8946936
Log P
2.325445
Molar Refractivity
58.6599
Polarizability
18.821106
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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