Molecule

ID:37997

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₃N₃O₂
Molecular Mass
279.6031096
Exact Mass
279.00223876
Charge
0
InChI
InChI=1S/C9H5ClF3N3O2/c1-3-2-4(9(11,12)13)16-7(14-3)5(10)6(15-16)8(17)18/h2H,1H3,(H,17,18)
InChIKey
OWGWOFAOQYFJGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n2c(n1)c(Cl)c(n2)C(=O)O)C(F)(F)F
Isomeric Smiles
c12n(c(C(F)(F)F)cc(n2)C)nc(c1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.997351
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.23537523
LogD (pH = 7.4)
-1.2452425
Log P
2.2296703
Molar Refractivity
65.9053
Polarizability
20.106798
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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