Molecule

ID:13126

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁FN₄
Molecular Mass
242.2516432
Exact Mass
242.09677459
Charge
0
InChI
InChI=1S/C13H11FN4/c1-8-6-12-13(7-11(8)15)17-18(16-12)10-4-2-9(14)3-5-10/h2-7H,15H2,1H3
InChIKey
IGNZBKSODFTDHY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1nc2c(n1)cc(c(c2)N)C
Isomeric Smiles
c1(c(cc2c(c1)nn(n2)c1ccc(cc1)F)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.826667
LogD (pH = 7.4)
2.8268971
Log P
2.8269
Molar Refractivity
79.3318
Polarizability
26.57336
Polar Surface Area
56.73
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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