Molecule

ID:2796

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄FN₅O₂
Molecular Mass
303.2916632
Exact Mass
303.11315293
Charge
0
InChI
InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
InChIKey
MWHAHELTVGJGFJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cc1nc2c([nH]1)c(N)nc(n2)F)OC
Isomeric Smiles
COc1c(Cc2nc3nc(nc(c3[nH]2)N)F)cc(cc1)OC
Calculated Properties
JChem
Acid pKa
10.300349
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6894287
LogD (pH = 7.4)
1.6890724
Log P
1.6895529
Molar Refractivity
81.1721
Polarizability
29.46338
Polar Surface Area
98.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.32
LOG S
-3.24
Solubility (Water)
1.73e-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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