Molecule

ID:118964

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H11NO3.H2O/c1-7(13)6-11(15)8-4-2-3-5-9(8)12-10(11)14;/h2-5,15H,6H2,1H3,(H,12,14);1H2
InChIKey
JTVPCQQDNGFIBG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC1(O)C(=O)Nc2c1cccc2.O
Isomeric Smiles
C1(C(=O)Nc2c1cccc2)(CC(=O)C)O.O
Calculated Properties
JChem
Acid pKa
11.5456705
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.47747084
LogD (pH = 7.4)
0.47744069
Log P
0.47747123
Molar Refractivity
55.2229
Polarizability
20.714962
Polar Surface Area
66.4
Rotatable Bonds
2
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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