Molecule

ID:54268

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃N₃O₂
Molecular Mass
285.2219096
Exact Mass
285.07251124
Charge
0
InChI
InChI=1S/C12H10F3N3O2/c1-18(6-9(19)20)10-7-4-2-3-5-8(7)16-11(17-10)12(13,14)15/h2-5H,6H2,1H3,(H,19,20)
InChIKey
VTMCMZAGUXRKCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1nc(nc2c1cccc2)C(F)(F)F)C
Isomeric Smiles
c1ccc2c(c1)c(nc(n2)C(F)(F)F)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.809737
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6680218
LogD (pH = 7.4)
0.07256243
Log P
3.362891
Molar Refractivity
65.2618
Polarizability
24.41282
Polar Surface Area
66.32
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