Molecule

ID:10864

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-12(6-3-7-13(16)17)14-9-8-10-4-1-2-5-11(10)14/h1-2,4-5H,3,6-9H2,(H,16,17)
InChIKey
WLWDQZUQQAIPLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)N1CCc2c1cccc2
Isomeric Smiles
N1(c2c(CC1)cccc2)C(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.262019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.124166854
LogD (pH = 7.4)
-1.605973
Log P
1.3843422
Molar Refractivity
62.8408
Polarizability
24.211742
Polar Surface Area
57.61
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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