Molecule

ID:62522

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c1-3-4-7-5-8(11-15-7)9(12)6-10(13)14-2/h5H,3-4,6H2,1-2H3
InChIKey
RQHLOAOODRINPM-UHFFFAOYSA-N
Canonic Smiles
CCCc1onc(c1)C(=O)CC(=O)OC
Isomeric Smiles
c1(noc(c1)CCC)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.32776
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4859995
LogD (pH = 7.4)
1.4809685
Log P
1.486064
Molar Refractivity
52.9187
Polarizability
20.058876
Polar Surface Area
69.4
Rotatable Bonds
6
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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