Molecule

ID:95162

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁FN₂
Molecular Mass
178.2061432
Exact Mass
178.09062658
Charge
0
InChI
InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
InChIKey
ZKIORVIXEWIOGB-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]c2c1cc(F)cc2
Isomeric Smiles
[nH]1c2c(cc(cc2)F)c(c1)CCN
Calculated Properties
JChem
Acid pKa
17.214602
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.3780738
LogD (pH = 7.4)
-0.63605917
Log P
1.6291394
Molar Refractivity
50.5893
Polarizability
20.316616
Polar Surface Area
41.81
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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