Molecule

ID:64877

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₂O₃
Molecular Mass
310.2280696
Exact Mass
310.05652682
Charge
0
InChI
InChI=1S/C14H9F3N2O3/c1-21-13(20)10-5-7-8(14(15,16)17)6-9(18-12(7)19-10)11-3-2-4-22-11/h2-6H,1H3,(H,18,19)
InChIKey
IFFFBUGNMCTIFU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1ccco1
Isomeric Smiles
c1c(nc2[nH]c(cc2c1C(F)(F)F)C(=O)OC)c1occc1
Calculated Properties
JChem
Acid pKa
9.453457
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1163728
LogD (pH = 7.4)
3.113092
Log P
3.1164463
Molar Refractivity
69.9718
Polarizability
27.351482
Polar Surface Area
68.12
Rotatable Bonds
4
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