Molecule

ID:35157

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄
Molecular Mass
225.2411
Exact Mass
225.10010797
Charge
0
InChI
InChI=1S/C11H15NO4/c1-15-9-5-3-4-7(11(9)16-2)8(12)6-10(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKey
XZFWLSJPXJTSMZ-UHFFFAOYSA-N
Canonic Smiles
COc1c(C(CC(=O)O)N)cccc1OC
Isomeric Smiles
c1(c(c(OC)ccc1)OC)C(CC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.421866
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.706985
LogD (pH = 7.4)
-1.7094567
Log P
-1.7050889
Molar Refractivity
57.912
Polarizability
22.955643
Polar Surface Area
81.78
Rotatable Bonds
5
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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