Molecule

ID:34624

General Information
Structure
MolImage
Molecular Formula
C₈H₆FN₃O
Molecular Mass
179.1511432
Exact Mass
179.04949005
Charge
0
InChI
InChI=1S/C8H6FN3O/c9-6-3-1-2-5(4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
MECVUWDGVBDYDC-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)c1nnc(o1)N
Isomeric Smiles
c1cc(cc(c1)c1oc(nn1)N)F
Calculated Properties
JChem
Acid pKa
12.85991
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9774811
LogD (pH = 7.4)
0.97748035
Log P
0.9774818
Molar Refractivity
56.4753
Polarizability
16.581121
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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