Molecule

ID:38082

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-3-8(2)11(14)13-10-6-4-9(5-7-10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
FVZDXTRSJQNAHV-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1)C(=O)O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)O)cc1)C(CC)C
Calculated Properties
JChem
Acid pKa
4.160039
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2000545
LogD (pH = 7.4)
-0.5036146
Log P
2.55663
Molar Refractivity
61.9796
Polarizability
23.070436
Polar Surface Area
66.4
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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