Molecule

ID:98194

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O₂
Molecular Mass
198.1942432
Exact Mass
198.08045582
Charge
0
InChI
InChI=1S/C9H11FN2O2/c10-8-7(13)1-2-11-9(8)12-3-5-14-6-4-12/h1-2H,3-6H2,(H,11,13)
InChIKey
WKTXUGMKDNNHHE-UHFFFAOYSA-N
Canonic Smiles
Fc1c(O)ccnc1N1CCOCC1
Isomeric Smiles
N1(c2c(c(ccn2)O)F)CCOCC1
Calculated Properties
JChem
Acid pKa
10.091825
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0784333
LogD (pH = 7.4)
1.0778412
Log P
1.0787109
Molar Refractivity
49.915
Polarizability
18.280298
Polar Surface Area
45.59
Rotatable Bonds
1
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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