Molecule

ID:33902

General Information
Structure
Molecular Formula
C₁₃H₁₀FN₃
Molecular Mass
227.2370032
Exact Mass
227.08587556
Charge
0
InChI
InChI=1S/C13H10FN3/c14-12-5-3-10(4-6-12)9-17-13-11(8-15)2-1-7-16-13/h1-7H,9H2,(H,16,17)
InChIKey
QNCLYUZPZYWWRK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCc1ccc(cc1)F
Isomeric Smiles
c1(c(C#N)cccn1)NCc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
17.069841
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5447962
LogD (pH = 7.4)
2.5460641
Log P
2.5460804
Molar Refractivity
64.959
Polarizability
23.491295
Polar Surface Area
48.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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