Molecule

ID:87356

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c14-12(15)10-7-4-8-11(13-10)16-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,15)
InChIKey
MKFYNAVRSMQWBY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(n1)OC1CCCCC1
Isomeric Smiles
n1c(cccc1OC1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.72888
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1044344
LogD (pH = 7.4)
-0.3196447
Log P
3.0350635
Molar Refractivity
58.5762
Polarizability
22.786953
Polar Surface Area
59.42
Rotatable Bonds
3
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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