Molecule

ID:3369

General Information
Structure
Molecular Formula
C₁₀H₁₂FN₅O₃
Molecular Mass
269.2323832
Exact Mass
269.09241749
Charge
0
InChI
InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-7,10,12,17-18H,1H2/t4-,5-,6-,7+,10+/m0/s1
InChIKey
HOMMEPGVMBJEAM-NWLJNKSNSA-N
Canonic Smiles
FC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)N1C=N[C@@H]2C1=NC=NC2=N
Isomeric Smiles
O[C@H]1[C@H](CF)O[C@H]([C@@H]1O)N1C=N[C@H]2C(=N)N=CN=C12
Calculated Properties
JChem
Acid pKa
12.554787
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.2668674
LogD (pH = 7.4)
-2.259707
Log P
-2.2596118
Molar Refractivity
69.8021
Polarizability
22.960817
Polar Surface Area
113.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.2
LOG S
-2.87
Solubility (Water)
3.67e-01 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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