Molecule

ID:124236

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FN₄
Molecular Mass
254.2623432
Exact Mass
254.09677459
Charge
0
InChI
InChI=1S/C14H11FN4/c15-11-6-4-9(5-7-11)13-17-14(19-18-13)10-2-1-3-12(16)8-10/h1-8H,16H2,(H,17,18,19)
InChIKey
CAFVROPNTAXCBO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1[nH]nc(n1)c1cccc(c1)N
Isomeric Smiles
n1c(n[nH]c1c1ccc(cc1)F)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
11.20967
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4077847
LogD (pH = 7.4)
3.4104097
Log P
3.4105093
Molar Refractivity
94.349
Polarizability
27.580202
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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