Molecule

ID:6745

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂O₂
Molecular Mass
184.1395464
Exact Mass
184.03358587
Charge
0
InChI
InChI=1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
HXBOHZQZTWAEHJ-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)F)F
Isomeric Smiles
c1c(c(cc(c1)/C=C/C(=O)O)F)F
Calculated Properties
JChem
Acid pKa
3.3358934
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.27275
LogD (pH = 7.4)
-0.9967574
Log P
2.4214902
Molar Refractivity
43.4927
Polarizability
15.685863
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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