Molecule

ID:50002

General Information
Structure
Molecular Formula
C₁₁H₁₀FN₃
Molecular Mass
203.2156032
Exact Mass
203.08587556
Charge
0
InChI
InChI=1S/C11H10FN3/c12-8-3-5-9(6-4-8)15-11-10(13)2-1-7-14-11/h1-7H,13H2,(H,14,15)
InChIKey
KANSXBGVFUJMTJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Nc1ncccc1N
Isomeric Smiles
c1(Nc2ccc(F)cc2)ncccc1N
Calculated Properties
JChem
Acid pKa
17.650171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5732044
LogD (pH = 7.4)
2.089758
Log P
2.1037326
Molar Refractivity
57.6176
Polarizability
20.959429
Polar Surface Area
50.94
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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