Molecule

ID:99486

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₃NO
Molecular Mass
227.1825296
Exact Mass
227.05579854
Charge
0
InChI
InChI=1S/C11H8F3NO/c1-6-5-9(16)7-3-2-4-8(10(7)15-6)11(12,13)14/h2-5H,1H3,(H,15,16)
InChIKey
OTMHQQLVOKHQTM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c2c(n1)c(ccc2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2cccc(c12)C(F)(F)F)O)C
Calculated Properties
JChem
Acid pKa
10.5946665
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8363533
LogD (pH = 7.4)
2.8362787
Log P
2.8365538
Molar Refractivity
52.5254
Polarizability
20.3396
Polar Surface Area
33.12
Rotatable Bonds
1
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