Molecule

ID:116602

General Information
Structure
Molecular Formula
C₁₀H₆FN₅O
Molecular Mass
231.1859432
Exact Mass
231.05563806
Charge
0
InChI
InChI=1S/C10H6FN5O/c11-6-1-3-7(4-2-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
InChIKey
OXFYPLFTEIYDCS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12c(nnn1c1ccc(cc1)F)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
8.540526
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0471774
LogD (pH = 7.4)
1.0207577
Log P
1.0475277
Molar Refractivity
58.7158
Polarizability
20.97089
Polar Surface Area
72.17
Rotatable Bonds
1
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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