Molecule

ID:34523

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃F₃N₄
Molecular Mass
246.2322296
Exact Mass
246.1092311
Charge
0
InChI
InChI=1S/C10H13F3N4/c1-7-15-8(10(11,12)13)6-9(16-7)17-4-2-14-3-5-17/h6,14H,2-5H2,1H3
InChIKey
KKOCPUHZKUYMRV-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(cc(n1)C(F)(F)F)N1CCNCC1
Isomeric Smiles
c1(nc(nc(c1)N1CCNCC1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.938307
LogD (pH = 7.4)
0.7012882
Log P
2.068325
Molar Refractivity
58.4459
Polarizability
20.82379
Polar Surface Area
41.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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