Molecule

ID:114220

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-16-8-3-5-11(17-2)9(7-8)10-4-6-12(13)15-14-10/h3-7H,1-2H3
InChIKey
YBUQDUYWDFNJTC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1ccc(nn1)Cl)OC
Isomeric Smiles
c1(c2nnc(cc2)Cl)c(ccc(c1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.317758
LogD (pH = 7.4)
2.3177586
Log P
2.3177586
Molar Refractivity
67.3211
Polarizability
26.477858
Polar Surface Area
44.24
Rotatable Bonds
3
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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