Molecule
ID:123062
General Information
Molecular Formula
C₁₀H₈FN₃O₂
Molecular Mass
221.1878232
Exact Mass
221.06005473
Charge
0
InChI
InChI=1S/C10H8FN3O2/c11-7-3-1-2-5-8(7)13-4-6(9(5)15)10(16)14-12/h1-4H,12H2,(H,13,15)(H,14,16)
InChIKey
TVFYKIPOOIHGLS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cnc2c(c1O)cccc2F
Isomeric Smiles
c1(c(c2c(nc1)c(F)ccc2)O)C(=O)NN
Calculated Properties
JChem
Acid pKa
8.853736
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.1736864
LogD (pH = 7.4)
1.1595021
Log P
1.1742017
Molar Refractivity
55.7391
Polarizability
21.507452
Polar Surface Area
88.24
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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