Molecule

ID:60353

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₃N₂O
Molecular Mass
241.50228
Exact Mass
239.96239589
Charge
0
InChI
InChI=1S/C7H7Cl3N2O/c1-4-5(3-12(2)11-4)6(13)7(8,9)10/h3H,1-2H3
InChIKey
PHPMBUORXDCXOL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1cn(nc1C)C
Isomeric Smiles
n1(cc(c(n1)C)C(=O)C(Cl)(Cl)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8423493
LogD (pH = 7.4)
1.84251
Log P
1.842512
Molar Refractivity
65.4703
Polarizability
20.166533
Polar Surface Area
34.89
Rotatable Bonds
2
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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