Molecule
ID:124353
General Information
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,6,8,11H,5,13H2,1H3
InChIKey
HZAFOFAALWDUCC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1C(=O)C=C(CC1c1ccco1)N
Isomeric Smiles
C1(C(=O)C=C(CC1c1occc1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.191833
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.38486424
LogD (pH = 7.4)
0.53670716
Log P
0.3057714
Molar Refractivity
61.2168
Polarizability
22.995125
Polar Surface Area
82.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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