Molecule

ID:39719

General Information
Structure
Molecular Formula
C₁₃H₅F₆N₃O₂
Molecular Mass
349.1881192
Exact Mass
349.02859574
Charge
0
InChI
InChI=1S/C13H5F6N3O2/c14-12(15,16)6-3-8(13(17,18)19)21-10-5(6)1-2-9-20-7(11(23)24)4-22(9)10/h1-4H,(H,23,24)
InChIKey
WUPWHEKPOBYAMX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)ccc1c2nc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1c(nc2c(c1C(F)(F)F)ccc1n2cc(n1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.9932842
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9073864
LogD (pH = 7.4)
-0.30871835
Log P
1.8477762
Molar Refractivity
68.5194
Polarizability
24.43563
Polar Surface Area
67.49
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