Molecule

ID:72027

General Information
Structure
Molecular Formula
C₁₃H₁₄ClNO₃
Molecular Mass
267.70816
Exact Mass
267.06622099
Charge
0
InChI
InChI=1S/C13H14ClNO3/c1-8-10(7-14)15-13(18-8)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7H2,1-3H3
InChIKey
CWEJNAPEPLYACX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nc(c(o1)C)CCl
Isomeric Smiles
n1c(oc(c1CCl)C)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4928355
LogD (pH = 7.4)
2.49284
Log P
2.4928403
Molar Refractivity
79.2898
Polarizability
27.066935
Polar Surface Area
44.49
Rotatable Bonds
4
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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