Molecule

ID:122518

General Information
Structure
MolImage
Molecular Formula
C₇H₆FN₅
Molecular Mass
179.1544432
Exact Mass
179.06072344
Charge
0
InChI
InChI=1S/C7H6FN5/c8-6-2-1-5(3-7(6)9)13-4-10-11-12-13/h1-4H,9H2
InChIKey
SWUDDHHJYLWCJV-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1N)n1cnnn1
Isomeric Smiles
n1(nnnc1)c1cc(c(cc1)F)N
Calculated Properties
JChem
Acid pKa
18.738182
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3242309
LogD (pH = 7.4)
0.32444343
Log P
0.32444614
Molar Refractivity
47.9097
Polarizability
16.532518
Polar Surface Area
69.62
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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