Molecule

ID:55781

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀Cl₂FN₃
Molecular Mass
238.0895032
Exact Mass
237.02358092
Charge
0
InChI
InChI=1S/C8H8FN3.2ClH/c9-5-1-2-6-7(3-5)12-8(4-10)11-6;;/h1-3H,4,10H2,(H,11,12);2*1H
InChIKey
BNAYMHMLRWAORU-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)ccc(c2)F.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)F)CN.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.567269
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8748928
LogD (pH = 7.4)
-0.1881779
Log P
0.6011408
Molar Refractivity
42.9853
Polarizability
17.655989
Polar Surface Area
54.7
Rotatable Bonds
1
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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