Molecule

ID:54540

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H12ClNO3/c1-12-8-7(9(13-2)14-3)4-6(10)5-11-8/h4-5,9H,1-3H3
InChIKey
JGQLXELFERSKEH-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc(Cl)cnc1OC)OC
Isomeric Smiles
c1c(cc(c(n1)OC)C(OC)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9510803
LogD (pH = 7.4)
1.9510835
Log P
1.9510837
Molar Refractivity
52.8308
Polarizability
20.80837
Polar Surface Area
40.58
Rotatable Bonds
4
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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