Molecule

ID:27005

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₃
Molecular Mass
243.68676
Exact Mass
243.06622099
Charge
0
InChI
InChI=1S/C11H14ClNO3/c1-7(12)11(14)13-9-5-4-8(15-2)6-10(9)16-3/h4-7H,1-3H3,(H,13,14)
InChIKey
YMDDVJHJHFHNRQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1NC(=O)C(Cl)C
Isomeric Smiles
C(=O)(Nc1c(cc(cc1)OC)OC)C(Cl)C
Calculated Properties
JChem
Acid pKa
12.193484
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0017216
LogD (pH = 7.4)
2.0017152
Log P
2.0017216
Molar Refractivity
63.0945
Polarizability
23.962702
Polar Surface Area
47.56
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
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Molecule Details
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References
Bioactivity
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