Molecule

ID:31463

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c15-12(16)7-3-9-17-11-6-1-4-10-5-2-8-14-13(10)11/h1-2,4-6,8H,3,7,9H2,(H,15,16)
InChIKey
FEFCFHAKDHAQEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCOc1cccc2c1nccc2
Isomeric Smiles
c12ncccc2cccc1OCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.276622
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.67817396
LogD (pH = 7.4)
-1.0400674
Log P
1.7233698
Molar Refractivity
61.9815
Polarizability
25.49617
Polar Surface Area
59.42
Rotatable Bonds
5
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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