Molecule

ID:33495

General Information
Structure
Molecular Formula
C₁₂H₁₃ClN₂O₃
Molecular Mass
268.69622
Exact Mass
268.06146997
Charge
0
InChI
InChI=1S/C12H13ClN2O3/c1-16-12(17-2)9-5-3-4-8(6-9)11-14-10(7-13)18-15-11/h3-6,12H,7H2,1-2H3
InChIKey
OABQKRQGDXVTTC-UHFFFAOYSA-N
Canonic Smiles
COC(c1cccc(c1)c1noc(n1)CCl)OC
Isomeric Smiles
n1c(noc1CCl)c1cc(C(OC)OC)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9257884
LogD (pH = 7.4)
2.9257884
Log P
2.9257884
Molar Refractivity
78.6273
Polarizability
26.329355
Polar Surface Area
57.38
Rotatable Bonds
5
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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