Molecule

ID:36274

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-13(2)9(10(13)12(16)17)11(15)14-6-7-3-4-8(14)5-7/h3-4,7-10H,5-6H2,1-2H3,(H,16,17)
InChIKey
CBOPDPLNZCSSRG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(C1(C)C)C(=O)N1CC2CC1C=C2
Isomeric Smiles
C1(C(C1C(=O)O)(C)C)C(=O)N1C2C=CC(C1)C2
Calculated Properties
JChem
Acid pKa
4.4157124
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5148806
LogD (pH = 7.4)
-2.2736154
Log P
0.6022297
Molar Refractivity
62.4369
Polarizability
24.004444
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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