Molecule

ID:9145

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey
PATKDMCCMCSATF-UHFFFAOYSA-N
Canonic Smiles
OC(c1cc(F)ccc1F)C(=O)O
Isomeric Smiles
c1(c(ccc(c1)F)F)C(C(=O)O)O
Calculated Properties
JChem
Acid pKa
2.7039473
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5418805
LogD (pH = 7.4)
-2.3196087
Log P
1.1812395
Molar Refractivity
39.1366
Polarizability
14.798148
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation