Molecule

ID:51040

General Information
Structure
MolImage
Molecular Formula
C₉H₉FN₂
Molecular Mass
164.1795632
Exact Mass
164.07497652
Charge
0
InChI
InChI=1S/C9H9FN2/c1-2-12-9-5-3-4-8(10)7(9)6-11/h3-5,12H,2H2,1H3
InChIKey
BGLZOTRRZALIFR-UHFFFAOYSA-N
Canonic Smiles
CCNc1cccc(c1C#N)F
Isomeric Smiles
c1(C#N)c(NCC)cccc1F
Calculated Properties
JChem
Acid pKa
18.518955
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8010763
LogD (pH = 7.4)
1.8016231
Log P
1.80163
Molar Refractivity
46.9384
Polarizability
16.649248
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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