Molecule

ID:62829

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClF₃N₃
Molecular Mass
255.6678296
Exact Mass
255.07500977
Charge
0
InChI
InChI=1S/C9H12F3N3.ClH/c10-9(11,12)8-4-7(14-15-8)6-2-1-3-13-5-6;/h4,6,13H,1-3,5H2,(H,14,15);1H
InChIKey
GJWCSWFEOUMPRY-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(c1)C1CCCNC1)(F)F.Cl
Isomeric Smiles
c1(cc(n[nH]1)C1CNCCC1)C(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
12.345786
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7188487
LogD (pH = 7.4)
-0.6933937
Log P
1.4661349
Molar Refractivity
50.4657
Polarizability
18.27991
Polar Surface Area
40.71
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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