Molecule

ID:31176

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c12-10-2-1-8(7-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKey
FISJSUZGOVGUPH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1Cl)N1CCOCC1
Isomeric Smiles
c1(cc(N2CCOCC2)ccc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7332559
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.35753125
LogD (pH = 7.4)
-1.1674409
Log P
2.1244168
Molar Refractivity
61.6221
Polarizability
23.080713
Polar Surface Area
49.77
Rotatable Bonds
2
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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