Molecule

ID:40183

General Information
Structure
Molecular Formula
C₉H₆Cl₂N₂O
Molecular Mass
229.06274
Exact Mass
227.98571818
Charge
0
InChI
InChI=1S/C9H6Cl2N2O/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKey
AJKIAERFLWQLAM-UHFFFAOYSA-N
Canonic Smiles
ClCc1nnc(o1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(oc(n1)CCl)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.243909
LogD (pH = 7.4)
2.2439091
Log P
2.2439091
Molar Refractivity
66.0839
Polarizability
21.315802
Polar Surface Area
38.92
Rotatable Bonds
2
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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