Molecule

ID:120194

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-13(9-12(15)16)11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKey
XXFLCGHQEKLLCQ-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CCc1ccccc1)CC(=O)O
Isomeric Smiles
C(=O)(N(CC(=O)O)C)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.072977
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.26560244
LogD (pH = 7.4)
-1.9417746
Log P
1.1739556
Molar Refractivity
59.6668
Polarizability
23.11036
Polar Surface Area
57.61
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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