Molecule
ID:63547
General Information
Molecular Formula
C₈H₄FNO₂
Molecular Mass
165.1212632
Exact Mass
165.02260659
Charge
0
InChI
InChI=1S/C8H4FNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3H,(H,11,12)
InChIKey
KBJBENDDHRHXIK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1C(=O)O)F
Isomeric Smiles
c1(c(F)cccc1C#N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.12514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5148462
LogD (pH = 7.4)
-1.892107
Log P
1.6296269
Molar Refractivity
39.2522
Polarizability
14.282262
Polar Surface Area
61.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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