Molecule

ID:60869

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₅
Molecular Mass
205.1917232
Exact Mass
205.0763735
Charge
0
InChI
InChI=1S/C9H8FN5/c10-6-2-1-3-7(4-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
InChIKey
JKCGOWLLLHSYBN-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)Nc1ncnc(n1)N
Isomeric Smiles
n1c(ncnc1N)Nc1cc(F)ccc1
Calculated Properties
JChem
Acid pKa
12.110346
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9237216
LogD (pH = 7.4)
1.9664243
Log P
1.9670058
Molar Refractivity
55.8166
Polarizability
19.251
Polar Surface Area
76.72
Rotatable Bonds
2
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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