Molecule

ID:102116

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
InChIKey
CJUMAFVKTCBCJK-UHFFFAOYSA-N
Canonic Smiles
O=C(NCC(=O)O)OCc1ccccc1
Isomeric Smiles
OC(=O)CNC(=O)OCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.29
LogD (pH = 5.5)
-0.78
Log P
1.02
Rotatable Bonds
5
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.70
Polar Surface Area
75.63
Polarizability
20.53
Molar Refractivity
51.68
LOG S
-1.83
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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