Molecule
ID:17682
General Information
Molecular Formula
C₁₃H₈FN₃O
Molecular Mass
241.2205232
Exact Mass
241.06514011
Charge
0
InChI
InChI=1S/C13H8FN3O/c14-10-4-2-9(3-5-10)12-11(8-18)17-7-1-6-15-13(17)16-12/h1-8H
InChIKey
LGRBLPULEFUFEN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n1cccn2)c1ccc(cc1)F
Isomeric Smiles
c1(c(n2c(n1)nccc2)C=O)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6155522
LogD (pH = 7.4)
1.6155757
Log P
1.615576
Molar Refractivity
66.2317
Polarizability
24.913244
Polar Surface Area
47.26
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
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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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