Molecule

ID:98723

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₂O₂
Molecular Mass
174.1447264
Exact Mass
174.04923594
Charge
0
InChI
InChI=1S/C8H8F2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3,11H,4H2,1H3
InChIKey
VWDDWYZOCQFZHH-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)cc(cc1F)CO
Isomeric Smiles
OCc1cc(c(c(c1)F)OC)F
Calculated Properties
JChem
Acid pKa
14.707127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3336287
LogD (pH = 7.4)
1.3336287
Log P
1.3336287
Molar Refractivity
39.7699
Polarizability
14.812044
Polar Surface Area
29.46
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