Molecule

ID:122826

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄FN₃O
Molecular Mass
247.2681632
Exact Mass
247.1120903
Charge
0
InChI
InChI=1S/C13H14FN3O/c1-18-8-2-3-10(14)9(6-8)12-13-11(4-5-15-12)16-7-17-13/h2-3,6-7,12,15H,4-5H2,1H3,(H,16,17)
InChIKey
TWJUGAJEZMMXIO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C1NCCc2c1[nH]cn2)F
Isomeric Smiles
c12C(c3c(ccc(c3)OC)F)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.557714
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3908462
LogD (pH = 7.4)
1.025685
Log P
1.1721085
Molar Refractivity
65.8325
Polarizability
25.166086
Polar Surface Area
49.94
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
Molecule Details
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References
Bioactivity
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