Molecule

ID:39653

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClF₃N₅O₂
Molecular Mass
337.6855496
Exact Mass
337.05533696
Charge
0
InChI
InChI=1S/C11H11ClF3N5O2/c12-7-1-5(11(13,14)15)3-17-9(7)18-4-6-2-8(20-22-6)10(21)19-16/h1,3,6H,2,4,16H2,(H,17,18)(H,19,21)
InChIKey
XSXVLPQGBWGWDB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C1(=NOC(C1)CNc1ncc(cc1Cl)C(F)(F)F)C(=O)NN
Calculated Properties
JChem
Acid pKa
10.949893
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.4721403
LogD (pH = 7.4)
1.4809563
Log P
1.4811822
Molar Refractivity
73.6284
Polarizability
26.52946
Polar Surface Area
101.63
Rotatable Bonds
5
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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