Molecule

ID:100741

General Information
Structure
Molecular Formula
C₁₃H₁₆FN₃
Molecular Mass
233.2846432
Exact Mass
233.13282575
Charge
0
InChI
InChI=1S/C13H16FN3/c1-13(2,3)11-8-12(15)17(16-11)10-7-5-4-6-9(10)14/h4-8H,15H2,1-3H3
InChIKey
SIUZCLHYTJLOSG-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1n1nc(cc1N)C(C)(C)C
Isomeric Smiles
n1c(cc(n1c1ccccc1F)N)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3876264
LogD (pH = 7.4)
3.3929694
Log P
3.3930378
Molar Refractivity
66.8837
Polarizability
25.478697
Polar Surface Area
43.84
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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