Molecule

ID:8318

General Information
Structure
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Molecular Formula
C₈H₇FO₃
Molecular Mass
170.1377832
Exact Mass
170.0379223
Charge
0
InChI
InChI=1S/C8H5FO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
InChIKey
JZJXSEZCPBRRLU-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)F.O
Isomeric Smiles
c1c(ccc(c1)C(=O)C=O)F.O
Calculated Properties
JChem
Acid pKa
14.37218
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.763266
LogD (pH = 7.4)
1.763266
Log P
1.763266
Molar Refractivity
37.5335
Polarizability
13.862284
Polar Surface Area
34.14
Rotatable Bonds
2
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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