Molecule

ID:5763

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₄O₂
Molecular Mass
262.2397432
Exact Mass
262.08660383
Charge
0
InChI
InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)
InChIKey
CWQKPKYIMQTGJK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(cc1)F
Isomeric Smiles
CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
9.952344
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1355624
LogD (pH = 7.4)
1.1344221
Log P
1.1355772
Molar Refractivity
69.9863
Polarizability
24.415932
Polar Surface Area
86.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.61
LOG S
-3.35
Solubility (Water)
1.18e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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