Molecule

ID:44877

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₂
Molecular Mass
212.63296
Exact Mass
212.03525522
Charge
0
InChI
InChI=1S/C9H9ClN2O2/c1-13-9(14-2)7-6(5-11)3-4-12-8(7)10/h3-4,9H,1-2H3
InChIKey
GJWYBPKJLNAJEQ-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(Cl)nccc1C#N)OC
Isomeric Smiles
c1cnc(c(c1C#N)C(OC)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5905707
LogD (pH = 7.4)
1.5905707
Log P
1.5905707
Molar Refractivity
52.837
Polarizability
20.173656
Polar Surface Area
55.14
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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