Molecule

ID:8982

General Information
Structure
Molecular Formula
C₉H₈F₂O
Molecular Mass
170.1560264
Exact Mass
170.05432132
Charge
0
InChI
InChI=1S/C9H8F2O/c1-5-3-4-7(6(2)12)9(11)8(5)10/h3-4H,1-2H3
InChIKey
PIYDLEQMYRPHPO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1F)F)C
Isomeric Smiles
c1c(c(c(c(c1)C(=O)C)F)F)C
Calculated Properties
JChem
Acid pKa
15.261442
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3297186
LogD (pH = 7.4)
2.3297186
Log P
2.3297186
Molar Refractivity
41.9348
Polarizability
15.252815
Polar Surface Area
17.07
Rotatable Bonds
1
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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