Molecule

ID:45888

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-12(10-6-2-1-3-7-10)14-9-5-4-8-11(14)13(16)17/h1-3,6-7,11H,4-5,8-9H2,(H,16,17)
InChIKey
KSWNBXOCSNHTLX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)c1ccccc1
Isomeric Smiles
N1(C(=O)c2ccccc2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.773164
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.0833957
LogD (pH = 7.4)
-1.462971
Log P
1.811544
Molar Refractivity
62.9017
Polarizability
24.014345
Polar Surface Area
57.61
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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