Molecule

ID:12723

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-12(15)11(7-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)
InChIKey
LBDOGIZEEBHJSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1O)n1c(C)ccc1C
Isomeric Smiles
c1cc(n(c1C)c1ccc(c(c1)C(=O)O)O)C
Calculated Properties
JChem
Acid pKa
2.6594777
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3102769
LogD (pH = 7.4)
-1.1724035
Log P
2.4723
Molar Refractivity
75.3469
Polarizability
24.762438
Polar Surface Area
62.46
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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