Molecule

ID:28248

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-3-4-5-12(15)14-11-8-10(13(16)17)7-6-9(11)2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
KGWLPOUJWIZHEV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NC(=O)CCCC)C(=O)O
Isomeric Smiles
c1(NC(=O)CCCC)cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.128591
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5851479
LogD (pH = 7.4)
-0.10911533
Log P
2.9716337
Molar Refractivity
67.0473
Polarizability
24.83185
Polar Surface Area
66.4
Rotatable Bonds
5
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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