Molecule

ID:38017

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₂N₃O₂
Molecular Mass
261.6126464
Exact Mass
261.01166057
Charge
0
InChI
InChI=1S/C9H6ClF2N3O2/c1-4-2-6(9(10,11)12)15-7(13-4)3-5(14-15)8(16)17/h2-3H,1H3,(H,16,17)
InChIKey
XKXGJLSKVFZORV-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2cc(nn2c(c1)C(Cl)(F)F)C(=O)O
Isomeric Smiles
n12c(C(F)(F)Cl)cc(nc1cc(n2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1333919
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5076063
LogD (pH = 7.4)
-1.624183
Log P
1.8323122
Molar Refractivity
65.9353
Polarizability
20.077097
Polar Surface Area
67.49
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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