Molecule

ID:115249

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-4-10-5-9(2-3-12(10)16-8)13-6-11(7-15)14-17-13/h2-3,5-6,8,15H,4,7H2,1H3
InChIKey
SLWVFRMGBCNCRO-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1)c1ccc2c(c1)CC(O2)C
Isomeric Smiles
c1(cc(no1)CO)c1cc2c(OC(C2)C)cc1
Calculated Properties
JChem
Acid pKa
13.724561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5179317
LogD (pH = 7.4)
1.5179319
Log P
1.517932
Molar Refractivity
62.999
Polarizability
25.109346
Polar Surface Area
55.49
Rotatable Bonds
2
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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