Molecule
ID:123996
General Information
Molecular Formula
C₈H₈Cl₂N₂O
Molecular Mass
219.06792
Exact Mass
218.00136825
Charge
0
InChI
InChI=1S/C8H8Cl2N2O/c9-5-2-1-3-6(10)8(5)12-7(13)4-11/h1-3H,4,11H2,(H,12,13)
InChIKey
HHUFLAVESWRHIP-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1c(Cl)cccc1Cl
Isomeric Smiles
c1(NC(=O)CN)c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
11.377415
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.8780389
LogD (pH = 7.4)
0.8160399
Log P
1.4949157
Molar Refractivity
53.8903
Polarizability
20.564713
Polar Surface Area
55.12
Rotatable Bonds
2
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...