Molecule

ID:28323

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂N₄O₂
Molecular Mass
242.1822264
Exact Mass
242.06153196
Charge
0
InChI
InChI=1S/C9H8F2N4O2/c1-16-7-4-5(8-12-14-15-13-8)2-3-6(7)17-9(10)11/h2-4,9H,1H3,(H,12,13,14,15)
InChIKey
WWIZMOJFJBEXFS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC(F)F)c1[nH]nnn1
Isomeric Smiles
n1n[nH]c(n1)c1cc(c(OC(F)F)cc1)OC
Calculated Properties
JChem
Acid pKa
4.292643
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.776021
LogD (pH = 7.4)
0.26679492
Log P
1.8652216
Molar Refractivity
66.3555
Polarizability
20.365128
Polar Surface Area
72.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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