Molecule

ID:57308

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
JZILYRXPMRCUTI-UHFFFAOYSA-N
Canonic Smiles
CCc1ccccc1NC(=O)CCC(=O)O
Isomeric Smiles
N(C(=O)CCC(=O)O)c1c(CC)cccc1
Calculated Properties
JChem
Acid pKa
4.4665027
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9232436
LogD (pH = 7.4)
-0.84205943
Log P
1.993809
Molar Refractivity
61.4565
Polarizability
23.02434
Polar Surface Area
66.4
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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