Molecule

ID:5724

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅ClF₂N₆
Molecular Mass
400.8124064
Exact Mass
400.10147863
Charge
0
InChI
InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
InChIKey
ZWKOUFZHPNIQSH-UHFFFAOYSA-N
Canonic Smiles
CCn1c(Nc2ccccc2Cl)nc2c1nc(nc2)Nc1c(F)cccc1F
Isomeric Smiles
c1(Nc2c(cccc2F)F)ncc2c(n1)n(c(Nc1ccccc1Cl)n2)CC
Calculated Properties
JChem
Acid pKa
8.592284
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.239848
LogD (pH = 7.4)
5.3871346
Log P
5.416276
Molar Refractivity
102.86
Polarizability
38.525715
Polar Surface Area
67.66
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.71
LOG S
-4.58
Solubility (Water)
1.06e-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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