Molecule

ID:45098

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)
InChIKey
IWJLZADTSIIYBX-UHFFFAOYSA-N
Canonic Smiles
OCc1ncc(c(c1)O)OCc1ccccc1
Isomeric Smiles
c1(c(cc(nc1)CO)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
10.332244
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3310293
LogD (pH = 7.4)
1.3323997
Log P
1.332932
Molar Refractivity
63.2515
Polarizability
24.599789
Polar Surface Area
62.58
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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