Molecule

ID:15499

General Information
Structure
MolImage
Molecular Formula
C₈H₇FO₃
Molecular Mass
170.1377832
Exact Mass
170.0379223
Charge
0
InChI
InChI=1S/C8H5FO2.H2O/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-5H;1H2
InChIKey
VGFHAWFFIQFSRR-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1cccc(c1)F.O
Isomeric Smiles
C(=O)(C=O)c1cc(ccc1)F.O
Calculated Properties
JChem
Acid pKa
14.080469
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.763266
LogD (pH = 7.4)
1.7632658
Log P
1.763266
Molar Refractivity
37.5335
Polarizability
13.862969
Polar Surface Area
34.14
Rotatable Bonds
2
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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