Molecule

ID:100440

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₂O₂
Molecular Mass
158.1022664
Exact Mass
158.01793581
Charge
0
InChI
InChI=1S/C7H4F2O2/c8-6-4(3-10)1-2-5(11)7(6)9/h1-3,11H
InChIKey
KTGPDDPEVRJSFY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1F)F)O
Isomeric Smiles
O=Cc1c(c(c(cc1)O)F)F
Calculated Properties
JChem
Acid pKa
5.616334
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4238
LogD (pH = 7.4)
0.0652672
Log P
1.6675867
Molar Refractivity
35.0557
Polarizability
12.415212
Polar Surface Area
37.3
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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