Molecule

ID:31235

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈FN₅O₂
Molecular Mass
261.2119232
Exact Mass
261.06620274
Charge
0
InChI
InChI=1S/C11H8FN5O2/c12-7-4-2-1-3-6(7)9-5-8(10(18)19)13-11-14-15-16-17(9)11/h1-5,9H,(H,18,19)(H,13,14,16)
InChIKey
WVWHNVZWMSFXLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CC(n2c(N1)nnn2)c1ccccc1F
Isomeric Smiles
n12c(nnn2)NC(=CC1c1c(F)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6058748
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.82601124
LogD (pH = 7.4)
-2.277331
Log P
1.0636904
Molar Refractivity
77.8853
Polarizability
22.89692
Polar Surface Area
92.93
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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