Molecule

ID:85159

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₃N₂O₂
Molecular Mass
241.45922
Exact Mass
239.92601039
Charge
0
InChI
InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
InChIKey
NQQVFXUMIDALNH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl
Isomeric Smiles
n1c(c(c(c(c1Cl)Cl)N)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9826
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.46029004
LogD (pH = 7.4)
-1.1755632
Log P
2.0023918
Molar Refractivity
50.9614
Polarizability
19.032988
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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