Molecule

ID:55413

General Information
Structure
Molecular Formula
C₁₁H₁₃ClN₂O₂
Molecular Mass
240.68612
Exact Mass
240.06655535
Charge
0
InChI
InChI=1S/C11H12N2O2.ClH/c1-14-10-4-2-3-8(5-10)11-6-9(7-12)13-15-11;/h2-6H,7,12H2,1H3;1H
InChIKey
CBYRMYLPRIFYMT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1onc(c1)CN.Cl
Isomeric Smiles
c1(cc(no1)CN)c1cccc(c1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5079308
LogD (pH = 7.4)
0.18009903
Log P
0.95458674
Molar Refractivity
56.9281
Polarizability
23.153097
Polar Surface Area
61.28
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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