Molecule

ID:13800

General Information
Structure
MolImage
Molecular Formula
C₈H₄FNO₂
Molecular Mass
165.1212632
Exact Mass
165.02260659
Charge
0
InChI
InChI=1S/C8H4FNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChIKey
HADZSOZVTCEMNP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(F)cc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(cc(c1)F)C#N)O
Calculated Properties
JChem
Acid pKa
3.55923
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.30503756
LogD (pH = 7.4)
-1.7272093
Log P
1.6296269
Molar Refractivity
39.2522
Polarizability
14.27834
Polar Surface Area
61.09
Rotatable Bonds
1
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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