Molecule

ID:54349

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃NO₂
Molecular Mass
267.2033296
Exact Mass
267.05071316
Charge
0
InChI
InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-5-17-11(7-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19)
InChIKey
PUSAGVRXITXVNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)c1nccc(c1)C(F)(F)F
Isomeric Smiles
c1cnc(cc1C(F)(F)F)c1cccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6706414
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7686257
LogD (pH = 7.4)
0.14895803
Log P
2.6568696
Molar Refractivity
61.8952
Polarizability
23.763178
Polar Surface Area
50.19
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