Molecule

ID:62378

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClFN₄O
Molecular Mass
298.7437432
Exact Mass
298.09966705
Charge
0
InChI
InChI=1S/C13H15FN4O.ClH/c14-12-4-2-1-3-10(12)5-6-16-13(19)9-18-8-11(15)7-17-18;/h1-4,7-8H,5-6,9,15H2,(H,16,19);1H
InChIKey
BVEDSPTWWRFHED-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1ncc(c1)N)NCCc1ccccc1F.Cl
Isomeric Smiles
n1(ncc(c1)N)CC(=O)NCCc1c(F)cccc1.Cl
Calculated Properties
JChem
Acid pKa
14.411978
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6227004
LogD (pH = 7.4)
0.6227325
Log P
0.62273294
Molar Refractivity
82.0493
Polarizability
26.13966
Polar Surface Area
72.94
Rotatable Bonds
5
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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