Molecule

ID:23628

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅
Molecular Mass
267.27778
Exact Mass
267.11067265
Charge
0
InChI
InChI=1S/C13H17NO5/c1-18-7-8-19-11-4-2-3-10(9-11)14-12(15)5-6-13(16)17/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17)
InChIKey
PPTCXRAGQNJUDO-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cccc(c1)NC(=O)CCC(=O)O
Isomeric Smiles
C(=O)(Nc1cc(OCCOC)ccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7941644
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8766599
LogD (pH = 7.4)
-2.4338808
Log P
0.83117217
Molar Refractivity
69.321
Polarizability
26.371412
Polar Surface Area
84.86
Rotatable Bonds
8
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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