Molecule

ID:47713

General Information
Structure
Molecular Formula
C₉H₁₃FN₂O
Molecular Mass
184.2107232
Exact Mass
184.10119127
Charge
0
InChI
InChI=1S/C9H13FN2O/c1-12(4-5-13)9-3-2-7(10)6-8(9)11/h2-3,6,13H,4-5,11H2,1H3
InChIKey
IBCSYVRZVWETJF-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1N)F)C
Isomeric Smiles
c1(c(ccc(c1)F)N(CCO)C)N
Calculated Properties
JChem
Acid pKa
15.579746
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7036345
LogD (pH = 7.4)
0.7049469
Log P
0.7049636
Molar Refractivity
51.6957
Polarizability
18.442427
Polar Surface Area
49.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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