Molecule

ID:11205

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
MQZLINDXEIXGOM-UHFFFAOYSA-N
Canonic Smiles
CC(CNC(=O)C1C2C=CC(C1C(=O)O)C2)C
Isomeric Smiles
C12C(C(C(C=C1)C2)C(=O)O)C(=O)NCC(C)C
Calculated Properties
JChem
Acid pKa
4.554285
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.08654092
LogD (pH = 7.4)
-1.6868335
Log P
1.0777596
Molar Refractivity
64.3595
Polarizability
24.720997
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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