Molecule

ID:56027

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₅
Molecular Mass
265.2619
Exact Mass
265.09502259
Charge
0
InChI
InChI=1S/C13H15NO5/c1-18-10-5-8-7(4-13(16)17)3-12(15)14-9(8)6-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
MGHAPYBRWPXHSP-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(CC(=O)Nc2cc1OC)CC(=O)O
Isomeric Smiles
c12c(C(CC(=O)N1)CC(=O)O)cc(c(c2)OC)OC
Calculated Properties
JChem
Acid pKa
3.7771983
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1115987
LogD (pH = 7.4)
-2.6600835
Log P
0.6126223
Molar Refractivity
67.9273
Polarizability
25.644138
Polar Surface Area
84.86
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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