Molecule

ID:59121

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c1-19-13(18)9-4-2-3-5-10(9)14-7-8(12(16)17)6-11(14)15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKey
IJASNKPEYJIWPN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(C(=O)OC)cccc1
Calculated Properties
JChem
Acid pKa
3.6671157
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1464179
LogD (pH = 7.4)
-2.6342697
Log P
0.68415415
Molar Refractivity
65.0434
Polarizability
25.044361
Polar Surface Area
83.91
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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