Molecule

ID:34893

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-2-13(10-6-4-3-5-7-10)11(14)8-9-12(15)16/h3-7H,2,8-9H2,1H3,(H,15,16)
InChIKey
GEOJMCOUCPCJRT-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccccc1)C(=O)CCC(=O)O
Isomeric Smiles
C(=O)(N(c1ccccc1)CC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4256673
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.14874355
LogD (pH = 7.4)
-1.6113907
Log P
1.256693
Molar Refractivity
59.6788
Polarizability
23.098867
Polar Surface Area
57.61
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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