Molecule

ID:93812

General Information
Structure
MolImage
Molecular Formula
C₉H₄Cl₂F₂N₄
Molecular Mass
277.0576664
Exact Mass
275.97810795
Charge
0
InChI
InChI=1S/C9H4Cl2F2N4/c10-7-15-8(11)17-9(16-7)14-6-2-1-4(12)3-5(6)13/h1-3H,(H,14,15,16,17)
InChIKey
PMDBPRSHHOBNSW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)Nc1nc(Cl)nc(n1)Cl
Isomeric Smiles
n1c(nc(nc1Cl)Cl)Nc1c(cc(cc1)F)F
Calculated Properties
JChem
Acid pKa
9.693983
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.0769215
LogD (pH = 7.4)
4.074801
Log P
4.076948
Molar Refractivity
62.3838
Polarizability
22.093988
Polar Surface Area
50.7
Rotatable Bonds
2
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