Molecule

ID:4895

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉F₂N₅
Molecular Mass
355.3844664
Exact Mass
355.16085207
Charge
0
InChI
InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
InChIKey
SRRWXMSVQYQCRX-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(N)nc(c1c1ccc(cc1)NCc1cc(F)cc(c1)F)N
Isomeric Smiles
c1(nc(nc(c1c1ccc(cc1)NCc1cc(cc(c1)F)F)CC)N)N
Calculated Properties
JChem
Acid pKa
17.358274
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.8409582
LogD (pH = 7.4)
3.0987215
Log P
3.6269135
Molar Refractivity
101.9764
Polarizability
37.23505
Polar Surface Area
89.85
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.88
LOG S
-4.68
Solubility (Water)
7.40e-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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