Molecule

ID:114044

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₄
Molecular Mass
228.2250632
Exact Mass
228.08112453
Charge
0
InChI
InChI=1S/C12H9FN4/c13-9-4-2-8(3-5-9)10-11(14)17-7-1-6-15-12(17)16-10/h1-7H,14H2
InChIKey
ZYFLPSDJBVAMNC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nc2n(c1N)cccn2
Isomeric Smiles
n12c(nc(c1N)c1ccc(cc1)F)nccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2287269
LogD (pH = 7.4)
1.243249
Log P
1.2434375
Molar Refractivity
63.7239
Polarizability
24.131824
Polar Surface Area
56.21
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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