Molecule

ID:100272

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO
Molecular Mass
253.2198096
Exact Mass
253.07144861
Charge
0
InChI
InChI=1S/C13H10F3NO/c14-13(15,16)11-5-6-12(17-7-11)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2
InChIKey
VRVOASJNEFKGGI-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
n1cc(ccc1c1ccc(cc1)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.948564
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8960474
LogD (pH = 7.4)
2.8991086
Log P
2.8991477
Molar Refractivity
61.4549
Polarizability
23.803823
Polar Surface Area
33.12
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