Molecule

ID:116807

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c1-2-16-11(15)8-6-7-4-3-5-13-10(7)14-9(8)12/h3-6H,2H2,1H3
InChIKey
JZSQZPZZJPEXND-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2cccnc2nc1Cl
Isomeric Smiles
c1(c(nc2c(c1)cccn2)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4227388
LogD (pH = 7.4)
2.4227393
Log P
2.4227393
Molar Refractivity
62.0352
Polarizability
23.617956
Polar Surface Area
52.08
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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