Molecule

ID:51181

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-13(2)11(14)8-5-9-3-6-10(7-4-9)12(15)16/h3-4,6-7H,5,8H2,1-2H3,(H,15,16)
InChIKey
DYOHNPJQFOFSFK-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)CCc1ccc(cc1)C(=O)O)C
Isomeric Smiles
C(=O)(N(C)C)CCc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.0679626
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.09080203
LogD (pH = 7.4)
-1.7652495
Log P
1.3535552
Molar Refractivity
60.8384
Polarizability
23.080719
Polar Surface Area
57.61
Rotatable Bonds
4
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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