Molecule

ID:115273

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₅
Molecular Mass
261.23014
Exact Mass
261.06372246
Charge
0
InChI
InChI=1S/C13H11NO5/c15-13(16)7-9-6-11(19-14-9)8-1-2-10-12(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,15,16)
InChIKey
ZGKJOWYULPENSI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1noc(c1)c1ccc2c(c1)OCCO2
Isomeric Smiles
c1(cc(no1)CC(=O)O)c1cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
3.7785861
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.28120202
LogD (pH = 7.4)
-1.830369
Log P
1.4417489
Molar Refractivity
64.4067
Polarizability
25.808413
Polar Surface Area
81.79
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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