Molecule

ID:6744

General Information
Structure
Molecular Formula
C₉H₆F₂O₂
Molecular Mass
184.1395464
Exact Mass
184.03358587
Charge
0
InChI
InChI=1S/C9H6F2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+
InChIKey
JMUOYANNVIFGFN-SNAWJCMRSA-N
Canonic Smiles
OC(=O)/C=C/c1c(F)cccc1F
Isomeric Smiles
c1ccc(c(c1F)/C=C/C(=O)O)F
Calculated Properties
JChem
Acid pKa
3.3893125
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3236998
LogD (pH = 7.4)
-0.98410213
Log P
2.4214902
Molar Refractivity
43.4927
Polarizability
15.691682
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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