Molecule

ID:42406

General Information
Structure
Molecular Formula
C₁₀H₁₀Cl₃NO₂
Molecular Mass
282.5509
Exact Mass
280.97771161
Charge
0
InChI
InChI=1S/C10H10Cl3NO2/c1-2-3-8(15)6-4-7(14-5-6)9(16)10(11,12)13/h4-5,14H,2-3H2,1H3
InChIKey
QKOKEVWDNCJQHW-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)CCC
Calculated Properties
JChem
Acid pKa
10.266001
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9859118
LogD (pH = 7.4)
2.9853501
Log P
2.985919
Molar Refractivity
66.2424
Polarizability
24.899601
Polar Surface Area
49.93
Rotatable Bonds
5
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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