Molecule

ID:52671

General Information
Structure
MolImage
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)12-9(11)13-8(6)10/h2-4H,1H3
InChIKey
DJLGBZOLTZXCHN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(nc2Cl)Cl
Isomeric Smiles
n1c(nc(c2ccc(cc12)OC)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0001633
LogD (pH = 7.4)
3.0001636
Log P
3.0001636
Molar Refractivity
56.6284
Polarizability
22.521652
Polar Surface Area
35.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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