Molecule

ID:60361

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₃N₂O
Molecular Mass
255.52886
Exact Mass
253.97804596
Charge
0
InChI
InChI=1S/C8H9Cl3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
InChIKey
QEXOPYYKGPUEMM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1cnn(c1)C(C)C
Isomeric Smiles
n1(cc(cn1)C(=O)C(Cl)(Cl)Cl)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4845107
LogD (pH = 7.4)
2.4845247
Log P
2.4845247
Molar Refractivity
70.0462
Polarizability
22.044773
Polar Surface Area
34.89
Rotatable Bonds
3
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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