Molecule

ID:41841

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-8(2)5-4-6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
HYUYDOCMASKUMM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)cccc2C
Isomeric Smiles
c1(c(c2c(nc1)c(ccc2)C)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.770764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3509772
LogD (pH = 7.4)
3.350859
Log P
3.3510416
Molar Refractivity
63.7753
Polarizability
25.575884
Polar Surface Area
59.42
Rotatable Bonds
3
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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