Molecule
ID:124388
General Information
Molecular Formula
C₈H₁₁Cl₂N₃O
Molecular Mass
236.09844
Exact Mass
235.02791735
Charge
0
InChI
InChI=1S/C8H11Cl2N3O/c1-8(2,3)5(14)4-13-7(10)11-6(9)12-13/h4H2,1-3H3
InChIKey
KOAUJFIJMUDAEJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Cn1nc(nc1Cl)Cl
Isomeric Smiles
n1c(n(nc1Cl)CC(=O)C(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
17.899704
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1442962
LogD (pH = 7.4)
3.1442962
Log P
3.1442962
Molar Refractivity
67.9981
Polarizability
21.502209
Polar Surface Area
47.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...