Molecule

ID:35867

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c12-10(13)7-16-9-4-1-8(2-5-9)3-6-11(14)15/h1-6H,7H2,(H2,12,13)(H,14,15)/b6-3+
InChIKey
OTKIEOABDRSFOB-ZZXKWVIFSA-N
Canonic Smiles
NC(=O)COc1ccc(cc1)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/c1ccc(OCC(=O)N)cc1)O
Calculated Properties
JChem
Acid pKa
4.0057845
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.85447305
LogD (pH = 7.4)
-2.5062869
Log P
0.64945567
Molar Refractivity
57.4299
Polarizability
21.808315
Polar Surface Area
89.62
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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