Molecule

ID:27006

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃Cl₂NO₃
Molecular Mass
278.13182
Exact Mass
277.02724864
Charge
0
InChI
InChI=1S/C11H13Cl2NO3/c1-6(12)11(15)14-8-5-9(16-2)7(13)4-10(8)17-3/h4-6H,1-3H3,(H,14,15)
InChIKey
VXFFIAHQMRPYBQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1NC(=O)C(Cl)C)OC
Isomeric Smiles
c1(NC(=O)C(Cl)C)cc(c(cc1OC)Cl)OC
Calculated Properties
JChem
Acid pKa
11.708538
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.605766
LogD (pH = 7.4)
2.605746
Log P
2.6057663
Molar Refractivity
67.8993
Polarizability
25.918478
Polar Surface Area
47.56
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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