Molecule

ID:97896

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₂
Molecular Mass
190.1193096
Exact Mass
190.02416406
Charge
0
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-2-1-3-7(13)5(6)4-12/h1-4,13H
InChIKey
DHBICWJRPNXPHO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(O)cccc1C(F)(F)F
Isomeric Smiles
O=Cc1c(cccc1C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
8.057528
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.908839
LogD (pH = 7.4)
2.8243842
Log P
2.9100313
Molar Refractivity
40.5966
Polarizability
14.181762
Polar Surface Area
37.3
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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