Molecule

ID:28246

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-13(2,3)8-11(15)14-10-6-4-5-9(7-10)12(16)17/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
FLPJVCYHCRNXQX-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(C)(C)C)Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(NC(=O)CC(C)(C)C)ccc1)O
Calculated Properties
JChem
Acid pKa
3.9196622
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0139607
LogD (pH = 7.4)
-0.6026122
Log P
2.60071
Molar Refractivity
66.4288
Polarizability
24.906612
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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