Molecule
ID:94595
General Information
Molecular Formula
C₉H₆FNO
Molecular Mass
163.1484432
Exact Mass
163.04334204
Charge
0
InChI
InChI=1S/C9H6FNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
InChIKey
ZLHGUGJJHJJVHV-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)nccc2O
Isomeric Smiles
n1ccc(c2c1cc(cc2)F)O
Calculated Properties
JChem
Acid pKa
10.601673
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9697987
LogD (pH = 7.4)
1.9697658
Log P
1.9700371
Molar Refractivity
42.1766
Polarizability
17.190712
Polar Surface Area
33.12
Rotatable Bonds
0
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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