Molecule
ID:124402
General Information
Molecular Formula
C₁₂H₁₀FN₃O
Molecular Mass
231.2257032
Exact Mass
231.08079018
Charge
0
InChI
InChI=1S/C12H10FN3O/c13-11-4-3-8(14)6-10(11)12(17)16-9-2-1-5-15-7-9/h1-7H,14H2,(H,16,17)
InChIKey
LZMQJVJIWKPPAH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)Nc1cccnc1)F
Isomeric Smiles
c1(C(=O)Nc2cnccc2)c(ccc(c1)N)F
Calculated Properties
JChem
Acid pKa
10.470834
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.132155
LogD (pH = 7.4)
1.1596522
Log P
1.1612341
Molar Refractivity
64.3514
Polarizability
22.866474
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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