Molecule

ID:54462

General Information
Structure
MolImage
Molecular Formula
C₉H₅FN₂O
Molecular Mass
176.1472032
Exact Mass
176.03859101
Charge
0
InChI
InChI=1S/C9H5FN2O/c10-8-4-7(2-1-3-13)6-12-9(8)5-11/h4,6,13H,3H2
InChIKey
HPXMDUOFALQRHH-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnc(c(c1)F)C#N
Isomeric Smiles
c1(cnc(c(c1)F)C#N)C#CCO
Calculated Properties
JChem
Acid pKa
14.072472
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84671605
LogD (pH = 7.4)
0.846716
Log P
0.84671605
Molar Refractivity
41.9149
Polarizability
16.047312
Polar Surface Area
56.91
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
No Data Available
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Molecule Details
References
Bioactivity
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