Molecule

ID:100776

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₅
Molecular Mass
205.1917232
Exact Mass
205.0763735
Charge
0
InChI
InChI=1S/C9H8FN5/c10-6-3-1-5(2-4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)
InChIKey
UPQUQQDAZPFXCH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nc(N)nc(n1)N
Isomeric Smiles
n1c(nc(nc1N)N)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
15.627402
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3228747
LogD (pH = 7.4)
1.9717399
Log P
1.9917711
Molar Refractivity
67.4419
Polarizability
19.893261
Polar Surface Area
90.71
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
No Data Available
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Molecule Details
References
Bioactivity
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