Molecule

ID:42960

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀Cl₃NO₂
Molecular Mass
270.5402
Exact Mass
268.97771161
Charge
0
InChI
InChI=1S/C9H10Cl3NO2/c1-2-7(14)5-3-6(13-4-5)8(15)9(10,11)12/h3-4,7,13-14H,2H2,1H3
InChIKey
AWXKHWPBFVMHKO-UHFFFAOYSA-N
Canonic Smiles
CCC(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)O
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(O)CC
Calculated Properties
JChem
Acid pKa
12.743013
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4549146
LogD (pH = 7.4)
2.4549127
Log P
2.4549146
Molar Refractivity
62.3704
Polarizability
23.628027
Polar Surface Area
53.09
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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