Molecule

ID:119985

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-8-5-12(15)10-6-9(18-2)3-4-11(10)14(8)7-13(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
XJUAIFFBQDZMBE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(=O)cc(n2CC(=O)O)C
Isomeric Smiles
n1(c2c(c(=O)cc1C)cc(cc2)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8409812
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.35466638
LogD (pH = 7.4)
-1.9349756
Log P
1.3082471
Molar Refractivity
67.6204
Polarizability
24.665735
Polar Surface Area
66.84
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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