Molecule

ID:40970

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-2-15-9(12)6-8-7(10(13)14)4-3-5-11-8/h3-5H,2,6H2,1H3,(H,13,14)
InChIKey
HWWYQJVDTXVUMB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1ncccc1C(=O)O
Isomeric Smiles
c1(c(CC(=O)OCC)nccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.817938
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8653313
LogD (pH = 7.4)
-2.3676324
Log P
0.6860196
Molar Refractivity
51.6106
Polarizability
19.970642
Polar Surface Area
76.49
Rotatable Bonds
5
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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