Molecule

ID:124235

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FN₄
Molecular Mass
254.2623432
Exact Mass
254.09677459
Charge
0
InChI
InChI=1S/C14H11FN4/c15-10-7-5-9(6-8-10)13-17-14(19-18-13)11-3-1-2-4-12(11)16/h1-8H,16H2,(H,17,18,19)
InChIKey
MWMAAXKFEKWWEK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1[nH]nc(n1)c1ccccc1N
Isomeric Smiles
n1c(n[nH]c1c1ccc(cc1)F)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
11.199919
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4101648
LogD (pH = 7.4)
3.410438
Log P
3.4105093
Molar Refractivity
94.349
Polarizability
27.579906
Polar Surface Area
67.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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