Molecule

ID:95766

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₃N₄O₂
Molecular Mass
250.1778696
Exact Mass
250.06776021
Charge
0
InChI
InChI=1S/C8H9F3N4O2/c1-2-17-6(16)4-3-13-7(15-12)14-5(4)8(9,10)11/h3H,2,12H2,1H3,(H,13,14,15)
InChIKey
AACBTFTUFBNVJJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C(F)(F)F)NN
Isomeric Smiles
n1c(c(cnc1NN)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.264424
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.700548
LogD (pH = 7.4)
1.7027978
Log P
1.7441478
Molar Refractivity
54.7506
Polarizability
18.890278
Polar Surface Area
90.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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References
Bioactivity
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