Molecule

ID:96453

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃O
Molecular Mass
190.1623696
Exact Mass
190.06054957
Charge
0
InChI
InChI=1S/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKey
UPFLNTYTTUCHQN-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)Cc1ccccc1
Isomeric Smiles
FC(C(Cc1ccccc1)O)(F)F
Calculated Properties
JChem
Acid pKa
11.301124
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.50942
LogD (pH = 7.4)
2.509366
Log P
2.5094206
Molar Refractivity
42.7492
Polarizability
15.733134
Polar Surface Area
20.23
Rotatable Bonds
3
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