Molecule

ID:28250

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-8(2)6-12(15)14-11-7-10(13(16)17)5-4-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
ZZUQMZLGKVBIQM-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)Nc1cc(ccc1C)C(=O)O)C
Isomeric Smiles
c1(NC(=O)CC(C)C)cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.128588
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4275956
LogD (pH = 7.4)
-0.26666668
Log P
2.814084
Molar Refractivity
66.9949
Polarizability
24.831848
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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