Molecule

ID:56047

General Information
Structure
MolImage
Molecular Formula
C₈H₆FN₃O
Molecular Mass
179.1511432
Exact Mass
179.04949005
Charge
0
InChI
InChI=1S/C8H6FN3O/c9-6-3-1-5(2-4-6)7-8(10)12-13-11-7/h1-4H,(H2,10,12)
InChIKey
ZCPNLNCQHQETKZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nonc1N
Isomeric Smiles
n1c(c(no1)c1ccc(cc1)F)N
Calculated Properties
JChem
Acid pKa
13.945327
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5034002
LogD (pH = 7.4)
1.5034002
Log P
1.5034003
Molar Refractivity
46.4231
Polarizability
17.21806
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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