Molecule

ID:11543

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₅
Molecular Mass
269.29366
Exact Mass
269.12632271
Charge
0
InChI
InChI=1S/C11H17NO.C2H2O4/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11;3-1(4)2(5)6/h4,7-8,10,12H,1-3,5-6,9H2;(H,3,4)(H,5,6)
InChIKey
VTKRNTPJUDLRMJ-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)NCc1ccco1.OC(=O)C(=O)O
Isomeric Smiles
c1cc(oc1)CNC1CCCCC1.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.5997025
LogD (pH = 7.4)
0.93511957
Log P
2.3911119
Molar Refractivity
52.7111
Polarizability
20.87987
Polar Surface Area
25.17
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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