Molecule

ID:100831

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₂N₅
Molecular Mass
223.1821864
Exact Mass
223.06695169
Charge
0
InChI
InChI=1S/C9H7F2N5/c10-4-1-2-5(6(11)3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
InChIKey
JGWFOWYMHJIXEG-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1nc(N)nc(n1)N
Isomeric Smiles
n1c(nc(nc1N)N)c1ccc(cc1F)F
Calculated Properties
JChem
Acid pKa
15.546736
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9789214
LogD (pH = 7.4)
2.1363094
Log P
2.1387417
Molar Refractivity
67.6583
Polarizability
19.67632
Polar Surface Area
90.71
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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