Molecule

ID:57935

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-2-3-7-11(14)13-10-6-4-5-9(8-10)12(15)16/h4-6,8H,2-3,7H2,1H3,(H,13,14)(H,15,16)
InChIKey
STTIGHKIHLCAAS-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(NC(=O)CCCC)ccc1)O
Calculated Properties
JChem
Acid pKa
3.9196687
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8714693
LogD (pH = 7.4)
-0.74510634
Log P
2.4582124
Molar Refractivity
62.0061
Polarizability
23.070581
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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