Molecule

ID:4933

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-
InChIKey
HNYXMVDBRIIJGT-WQLSENKSSA-N
Canonic Smiles
COc1ccccc1/C=N\OCCC(=O)O
Isomeric Smiles
COc1ccccc1/C=N\OCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7293503
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.19600473
LogD (pH = 7.4)
-1.6859381
Log P
1.3135135
Molar Refractivity
58.1932
Polarizability
22.18027
Polar Surface Area
68.12
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.52
LOG S
-2.94
Solubility (Water)
2.56e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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