Molecule

ID:119229

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKey
JOPORVSSFJWMSB-UHFFFAOYSA-N
Canonic Smiles
CC(=C(C(=O)O)NC(=O)c1ccccc1)C
Isomeric Smiles
C(=C(C)C)(NC(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.029378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.19882846
LogD (pH = 7.4)
-1.4618517
Log P
1.680126
Molar Refractivity
60.9861
Polarizability
22.652206
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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