Molecule

ID:62328

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClF₃N₄
Molecular Mass
268.6665896
Exact Mass
268.07025874
Charge
0
InChI
InChI=1S/C9H11F3N4.ClH/c10-9(11,12)7-4-6(15-8(13)16-7)5-2-1-3-14-5;/h4-5,14H,1-3H2,(H2,13,15,16);1H
InChIKey
QHXFDJRETODVIL-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cc(n1)C(F)(F)F)C1CCCN1.Cl
Isomeric Smiles
C(c1nc(nc(c1)C1NCCC1)N)(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
16.000692
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6482375
LogD (pH = 7.4)
-0.22994544
Log P
1.4208688
Molar Refractivity
52.9825
Polarizability
19.095934
Polar Surface Area
63.83
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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