Molecule

ID:96884

General Information
Structure
Molecular Formula
C₈H₆FN₃O
Molecular Mass
179.1511432
Exact Mass
179.04949005
Charge
0
InChI
InChI=1S/C8H6FN3O/c9-5-2-1-3-6(10)7(5)8-11-4-13-12-8/h1-4H,10H2
InChIKey
WYIONXUYNTVUEY-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1c1ncon1)F
Isomeric Smiles
Fc1cccc(c1c1nocn1)N
Calculated Properties
JChem
Acid pKa
19.139006
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4853383
LogD (pH = 7.4)
1.4853703
Log P
1.4853706
Molar Refractivity
57.002
Polarizability
16.590614
Polar Surface Area
64.94
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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