Molecule

ID:75262

General Information
Structure
Molecular Formula
C₉H₆Cl₂N₂O
Molecular Mass
229.06274
Exact Mass
227.98571818
Charge
0
InChI
InChI=1S/C9H6Cl2N2O/c1-14-5-2-3-6-7(4-5)13-9(11)8(10)12-6/h2-4H,1H3
InChIKey
NFJQDGNCJJPQNV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(c(n2)Cl)Cl
Isomeric Smiles
n1c(c(nc2cc(ccc12)OC)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7898507
LogD (pH = 7.4)
2.7898507
Log P
2.7898507
Molar Refractivity
55.6458
Polarizability
22.499964
Polar Surface Area
35.01
Rotatable Bonds
1
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