Molecule

ID:66043

General Information
Structure
Molecular Formula
C₁₀H₁₁FN₂
Molecular Mass
178.2061432
Exact Mass
178.09062658
Charge
0
InChI
InChI=1S/C10H11FN2/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6,13H,1-2H3
InChIKey
SVDZNKZOOVMIKJ-UHFFFAOYSA-N
Canonic Smiles
N#CC(Nc1ccc(cc1)F)(C)C
Isomeric Smiles
N#CC(Nc1ccc(F)cc1)(C)C
Calculated Properties
JChem
Acid pKa
14.966532
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1261184
LogD (pH = 7.4)
2.1261873
Log P
2.1261883
Molar Refractivity
50.7393
Polarizability
18.33895
Polar Surface Area
35.82
Rotatable Bonds
2
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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