Molecule

ID:78426

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂
Molecular Mass
200.62226
Exact Mass
200.03525522
Charge
0
InChI
InChI=1S/C8H9ClN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3
InChIKey
XJNJPQSXRUJCIB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)Cl
Isomeric Smiles
n1c(ncc(c1C)C(=O)OCC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4499409
LogD (pH = 7.4)
1.4499409
Log P
1.4499409
Molar Refractivity
49.5863
Polarizability
18.666704
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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