Molecule
ID:99174
General Information
Molecular Formula
C₇H₇FO
Molecular Mass
126.1282832
Exact Mass
126.04809306
Charge
0
InChI
InChI=1S/C7H7FO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
InChIKey
QTCQBPOWSWCJLQ-UHFFFAOYSA-N
Canonic Smiles
Fc1c(C)cccc1O
Isomeric Smiles
Fc1c(cccc1O)C
Calculated Properties
JChem
Acid pKa
8.612013
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.325471
LogD (pH = 7.4)
2.3001285
Log P
2.3258038
Molar Refractivity
33.2965
Polarizability
12.376153
Polar Surface Area
20.23
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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