Molecule

ID:58846

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)
InChIKey
GEVGRLPYQJTKKS-UHFFFAOYSA-N
Canonic Smiles
O=C(NCCC(=O)O)OCc1ccccc1
Isomeric Smiles
C(=O)(CCNC(=O)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.06345
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.19651994
LogD (pH = 7.4)
-1.8694059
Log P
1.252148
Molar Refractivity
56.3828
Polarizability
22.001354
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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