Molecule

ID:51119

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKey
LYJCGBYEVXKOST-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)NC(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(OCC(=O)O)cc1)C
Calculated Properties
JChem
Acid pKa
3.2539444
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6952002
LogD (pH = 7.4)
-2.9041874
Log P
0.53126824
Molar Refractivity
53.4688
Polarizability
20.151152
Polar Surface Area
75.63
Rotatable Bonds
4
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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