Molecule

ID:77533

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂O
Molecular Mass
220.65496
Exact Mass
220.0403406
Charge
0
InChI
InChI=1S/C11H9ClN2O/c1-15-9-4-2-3-8(7-9)10-5-6-11(12)14-13-10/h2-7H,1H3
InChIKey
SHTCMUJFWBYWLW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1ccc(nn1)Cl
Isomeric Smiles
n1nc(ccc1c1cc(ccc1)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4754276
LogD (pH = 7.4)
2.4754298
Log P
2.4754298
Molar Refractivity
60.8579
Polarizability
23.955606
Polar Surface Area
35.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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