Molecule

ID:114555

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈FN₅
Molecular Mass
287.3353232
Exact Mass
287.15462382
Charge
0
InChI
InChI=1S/C15H18FN5/c1-11-10-14(17)19-15(18-11)21-8-6-20(7-9-21)13-5-3-2-4-12(13)16/h2-5,10H,6-9H2,1H3,(H2,17,18,19)
InChIKey
KOMOITQEEWZPEU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)nc(n1)N1CCN(CC1)c1ccccc1F
Isomeric Smiles
c1(nc(cc(n1)C)N)N1CCN(c2c(F)cccc2)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8138032
LogD (pH = 7.4)
2.040093
Log P
2.6144087
Molar Refractivity
83.4673
Polarizability
29.624847
Polar Surface Area
58.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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