Molecule
ID:75676
General Information
Molecular Formula
C₁₀H₅Cl₂NO₃
Molecular Mass
258.0576
Exact Mass
256.96464839
Charge
0
InChI
InChI=1S/C10H5Cl2NO3/c11-6-3-1-2-5(7(6)12)9-8(10(14)15)13-4-16-9/h1-4H,(H,14,15)
InChIKey
UEDACSDCBQKSEN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncoc1c1cccc(c1Cl)Cl
Isomeric Smiles
n1coc(c1C(=O)O)c1c(c(ccc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.903939
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1319853
LogD (pH = 7.4)
-0.47766662
Log P
2.7338862
Molar Refractivity
58.2749
Polarizability
23.48983
Polar Surface Area
63.33
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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