Molecule

ID:42650

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈Cl₃NO₂
Molecular Mass
280.53502
Exact Mass
278.96206154
Charge
0
InChI
InChI=1S/C10H8Cl3NO2/c11-10(12,13)9(16)7-3-6(4-14-7)8(15)5-1-2-5/h3-5,14H,1-2H2
InChIKey
FCBQMMMVTVTXNE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)C1CC1
Isomeric Smiles
c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)C1CC1
Calculated Properties
JChem
Acid pKa
10.228066
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6206028
LogD (pH = 7.4)
2.6199899
Log P
2.6206107
Molar Refractivity
64.4137
Polarizability
24.20203
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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