Molecule

ID:6269

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₆
Molecular Mass
268.1979896
Exact Mass
268.06842891
Charge
0
InChI
InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+
InChIKey
SNTJRGVKGCPNBK-KGQVPBNKSA-N
Canonic Smiles
NC1=C(/N=N/c2cccc(c2)C(F)(F)F)C(=N)N=N1
Isomeric Smiles
FC(F)(F)c1cccc(c1)/N=N/C1=C(N=NC1=N)N
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.0170424
LogD (pH = 7.4)
2.0170531
Log P
2.0170531
Molar Refractivity
83.4997
Polarizability
21.4398
Polar Surface Area
99.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.97
LOG S
-4.3
Solubility (Water)
1.34e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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