Molecule

ID:68624

General Information
Structure
MolImage
Molecular Formula
C₈H₄FNO₂
Molecular Mass
165.1212632
Exact Mass
165.02260659
Charge
0
InChI
InChI=1S/C8H4FNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)
InChIKey
ZWKNDLMYSLLMRF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1F)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)C#N)F)O
Calculated Properties
JChem
Acid pKa
3.2849448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5675058
LogD (pH = 7.4)
-1.7996192
Log P
1.6296269
Molar Refractivity
39.2522
Polarizability
14.27969
Polar Surface Area
61.09
Rotatable Bonds
1
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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