Molecule

ID:39809

General Information
Structure
Molecular Formula
C₁₃H₁₄Cl₃NO₂
Molecular Mass
322.61476
Exact Mass
321.00901173
Charge
0
InChI
InChI=1S/C13H14Cl3NO2/c14-13(15,16)12(19)10-6-9(7-17-10)11(18)8-4-2-1-3-5-8/h6-8,17H,1-5H2
InChIKey
RPRAWHDYGHHKOM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)C1CCCCC1
Isomeric Smiles
c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
10.228075
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.954309
LogD (pH = 7.4)
3.953696
Log P
3.9543166
Molar Refractivity
78.2167
Polarizability
29.649172
Polar Surface Area
49.93
Rotatable Bonds
4
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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