Molecule

ID:4308

General Information
Structure
Molecular Formula
C₂₂H₂₀F₂N₄O₂
Molecular Mass
410.4166064
Exact Mass
410.15543234
Charge
0
InChI
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKey
PYFRREJCFXFNRR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ncnc(c1)C(=O)NCc1ccc(c(c1)C)F)NCc1ccc(c(c1)C)F
Isomeric Smiles
c1(cc(C(=O)NCc2ccc(c(C)c2)F)ncn1)C(=O)NCc1cc(C)c(cc1)F
Calculated Properties
JChem
Acid pKa
13.099003
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.7312617
LogD (pH = 7.4)
3.731261
Log P
3.7312617
Molar Refractivity
109.6689
Polarizability
40.01946
Polar Surface Area
83.98
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.67
LOG S
-5.13
Solubility (Water)
3.01e-03 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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